cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309168
title: Materials Data on Pd(AuF4)2 by Materials Project

description: Pd(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Pd–F bond distances ranging from 2.17–2.19 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Pd2+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd2+ and one Au3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Pd2+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1309169
title: Materials Data on InBF4 by Materials Project

description: InBF4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four indium molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1309170
title: Materials Data on K2HfF6 by Materials Project

description: K2HfF6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.70 Å) and four longer (3.29 Å) K–F bond lengths. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.00 Å) and four longer (2.01 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent K1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Hf4+ atom.
DOI: 10.17188/1309171
title: Materials Data on USe2 by Materials Project

description: USe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are six shorter (2.85 Å) and three longer (3.12 Å) U–Se bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are three shorter (2.89 Å) and six longer (3.10 Å) U–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the second Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted corner and edge-sharing SeU4 tetrahedra.
DOI: 10.17188/1309172
title: Materials Data on Ag7PSe6 by Materials Project

description: Ag7PSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.66–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ag–Se bond lengths. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.25 Å) and one longer (2.28 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SeAg3P tetrahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
DOI: 10.17188/1309173
title: Materials Data on ScB2C by Materials Project

description: ScB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Sc–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) B–C bond length. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.57 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Sc3+ and three B atoms.
DOI: 10.17188/1309174
title: Materials Data on Sm by Materials Project

description: Sm is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form a mixture of edge, face, and corner-sharing SmSm12 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.66 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to twelve Sm atoms to form a mixture of edge, face, and corner-sharing SmSm12 cuboctahedra. There are three shorter (3.62 Å) and six longer (3.66 Å) Sm–Sm bond lengths.
DOI: 10.17188/1309175
title: Materials Data on Te4Mo3 by Materials Project

description: Mo3Te4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.67+ is bonded to five Te2- atoms to form a mixture of edge and corner-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.75–2.89 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Mo+2.67+ atoms.
DOI: 10.17188/1309176
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1309177
title: Materials Data on RbAgO by Materials Project

description: RbAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.88 Å) and two longer (2.96 Å) Rb–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing ORb4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1309178
title: Materials Data on SrSbPt by Materials Project

description: SrPtSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Pt and six equivalent Sb atoms to form a mixture of edge and face-sharing SrSb6Pt6 cuboctahedra. All Sr–Pt bond lengths are 3.49 Å. All Sr–Sb bond lengths are 3.49 Å. Pt is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Sb atoms. All Pt–Sb bond lengths are 2.64 Å. Sb is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Pt atoms.
DOI: 10.17188/1309179
title: Materials Data on Na(Cu2Sb)2 by Materials Project

description: NaCu4Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form edge-sharing NaSb6 octahedra. All Na–Sb bond lengths are 3.26 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to three equivalent Cu+1.25+ and four equivalent Sb3- atoms. All Cu–Cu bond lengths are 2.56 Å. There are one shorter (2.70 Å) and three longer (2.88 Å) Cu–Sb bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.25+ and three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent Na1+ and seven Cu+1.25+ atoms.
DOI: 10.17188/1309180
title: Materials Data on K(Cu2As)2 by Materials Project

description: K(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form distorted edge-sharing KAs6 octahedra. All K–As bond lengths are 3.37 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.50 Å) and three longer (2.76 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.44 Å. As3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.
DOI: 10.17188/1309181
title: Materials Data on Li6UO6 by Materials Project

description: Li6UO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent UO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one UO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with twelve equivalent LiO4 trigonal pyramids and edges with six equivalent LiO4 trigonal pyramids. All U–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Li1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OLi4U trigonal bipyramids.
DOI: 10.17188/1309182
title: Materials Data on Li8PtO6 by Materials Project

description: Li8PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PtO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Pt–O bond lengths are 2.09 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Pt4+ atom.
DOI: 10.17188/1309183
title: Materials Data on Li8CeO6 by Materials Project

description: Li8CeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent CeO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.62 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one CeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ce–O bond lengths are 2.27 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ce4+ atom.
DOI: 10.17188/1309184
title: Materials Data on Sb2TeSe2 by Materials Project

description: Sb2Se2Te is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.84 Å) and three longer (3.02 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 2.99 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Se2- atoms. All Te–Se bond lengths are 4.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms.
DOI: 10.17188/1309185
title: Materials Data on MnPS3 by Materials Project

description: MnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MnPS3 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.62 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one P4+ atom.
DOI: 10.17188/1309186
title: Materials Data on K3NdSi2O7 by Materials Project

description: K3NdSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.10 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.80 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.98 Å) and three longer (3.10 Å) K–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Nd–O bond lengths are 2.35 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Nd–O bond lengths are 2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO6 octahedra, a cornercorner with one NdO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1309187
title: Materials Data on PrYMg2 by Materials Project

description: Mg2PrY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms. All Mg–Pr bond lengths are 3.34 Å. All Mg–Y bond lengths are 3.34 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1309188
title: Materials Data on Pr2AgRu by Materials Project

description: Pr2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Pr–Ru bond lengths are 3.16 Å. All Pr–Ag bond lengths are 3.16 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1309189
title: Materials Data on Pr2IrPd by Materials Project

description: Pr2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pd atoms. All Pr–Ir bond lengths are 3.12 Å. All Pr–Pd bond lengths are 3.12 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1309190
title: Materials Data on PrHg3 by Materials Project

description: PrHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing PrHg12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.44 Å) Pr–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Pr atoms.
DOI: 10.17188/1309191
title: Materials Data on Pr2AgIr by Materials Project

description: Pr2IrAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ag atoms. All Pr–Ir bond lengths are 3.17 Å. All Pr–Ag bond lengths are 3.17 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1309192
title: Materials Data on Pr2HgPb by Materials Project

description: Pr2HgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Pb atoms. All Pr–Hg bond lengths are 3.40 Å. All Pr–Pb bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1309193
title: Materials Data on Pr2CuIr by Materials Project

description: Pr2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms. All Pr–Ir bond lengths are 3.11 Å. All Pr–Cu bond lengths are 3.11 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1309194
title: Materials Data on NbBO4 by Materials Project

description: NbBO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nb5+ is bonded to eight equivalent O2- atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent BO4 tetrahedra, edges with four equivalent NbO8 hexagonal bipyramids, and edges with two equivalent BO4 tetrahedra. There are four shorter (2.09 Å) and four longer (2.12 Å) Nb–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent NbO8 hexagonal bipyramids and edges with two equivalent NbO8 hexagonal bipyramids. All B–O bond lengths are 1.48 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one B3+ atom.
DOI: 10.17188/1309195
title: Materials Data on PrB2HF10 by Materials Project

description: PrB2HF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.27–2.60 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.37–1.44 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.46 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pr3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pr3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Pr3+ atoms.