cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196110
title: Materials Data on Cs2NaMn(CN)6 by Materials Project

description: Cs2Na(CN)6Mn crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.31–3.83 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.55 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C2+ atom.
DOI: 10.17188/1196111
title: Materials Data on V5Ge3 by Materials Project

description: V5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of V–Ge bond distances ranging from 2.50–2.70 Å. In the second V site, V is bonded in a 8-coordinate geometry to two equivalent V and six equivalent Ge atoms. Both V–V bond lengths are 2.47 Å. All V–Ge bond lengths are 2.56 Å. Ge is bonded in a 9-coordinate geometry to nine V atoms.
DOI: 10.17188/1196112
title: Materials Data on U2Fe3Ge by Materials Project

description: U2Fe3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to one U, nine equivalent Fe, and three equivalent Ge atoms. The U–U bond length is 2.70 Å. There are six shorter (2.90 Å) and three longer (2.96 Å) U–Fe bond lengths. All U–Ge bond lengths are 3.03 Å. Fe is bonded to six equivalent U, four equivalent Fe, and two equivalent Ge atoms to form distorted FeU6Fe4Ge2 cuboctahedra that share corners with four equivalent GeU6Fe6 cuboctahedra, corners with fourteen equivalent FeU6Fe4Ge2 cuboctahedra, edges with six equivalent FeU6Fe4Ge2 cuboctahedra, faces with six equivalent GeU6Fe6 cuboctahedra, and faces with twelve equivalent FeU6Fe4Ge2 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.63 Å) Fe–Fe bond lengths. Both Fe–Ge bond lengths are 2.48 Å. Ge is bonded to six equivalent U and six equivalent Fe atoms to form GeU6Fe6 cuboctahedra that share corners with twelve equivalent FeU6Fe4Ge2 cuboctahedra, edges with six equivalent GeU6Fe6 cuboctahedra, faces with two equivalent GeU6Fe6 cuboctahedra, and faces with eighteen equivalent FeU6Fe4Ge2 cuboctahedra.
DOI: 10.17188/1196113
title: Materials Data on ErTiSi by Materials Project

description: ErTiSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (2.94 Å) and one longer (3.12 Å) Er–Si bond lengths. Ti is bonded to four equivalent Si atoms to form a mixture of distorted corner and edge-sharing TiSi4 cuboctahedra. All Ti–Si bond lengths are 2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ti atoms.
DOI: 10.17188/1196114
title: Materials Data on CePd3 by Materials Project

description: CePd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing CePd12 cuboctahedra. All Ce–Pd bond lengths are 2.95 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1196115
title: Materials Data on TbIn3 by Materials Project

description: TbIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent In atoms to form TbIn12 cuboctahedra that share corners with twelve equivalent TbIn12 cuboctahedra, edges with twenty-four equivalent InTb4In8 cuboctahedra, faces with six equivalent TbIn12 cuboctahedra, and faces with twelve equivalent InTb4In8 cuboctahedra. All Tb–In bond lengths are 3.30 Å. In is bonded to four equivalent Tb and eight equivalent In atoms to form distorted InTb4In8 cuboctahedra that share corners with twelve equivalent InTb4In8 cuboctahedra, edges with eight equivalent TbIn12 cuboctahedra, edges with sixteen equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with fourteen equivalent InTb4In8 cuboctahedra. All In–In bond lengths are 3.30 Å.
DOI: 10.17188/1196116
title: Materials Data on Dy3GaC by Materials Project

description: Dy3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Dy3Ga framework. In the Dy3Ga framework, Dy is bonded in a linear geometry to two equivalent Ga atoms. Both Dy–Ga bond lengths are 2.65 Å. Ga is bonded to six equivalent Dy atoms to form corner-sharing GaDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196117
title: Materials Data on EuSbPt by Materials Project

description: EuPtSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu3+ is bonded in a 12-coordinate geometry to six equivalent Pt2- and six equivalent Sb1- atoms. There are a spread of Eu–Pt bond distances ranging from 3.18–3.49 Å. There are a spread of Eu–Sb bond distances ranging from 3.25–3.43 Å. Pt2- is bonded in a 10-coordinate geometry to six equivalent Eu3+ and four equivalent Sb1- atoms. There are a spread of Pt–Sb bond distances ranging from 2.73–2.88 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Eu3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1196118
title: Materials Data on U(FeSi)2 by Materials Project

description: UFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1196119
title: Materials Data on Co3C by Materials Project

description: Co3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a distorted water-like geometry to three equivalent C4- atoms. There are two shorter (1.98 Å) and one longer (2.38 Å) Co–C bond lengths. In the second Co+1.33+ site, Co+1.33+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Co–C bond length. C4- is bonded in a 6-coordinate geometry to eight Co+1.33+ atoms.
DOI: 10.17188/1196120
title: Materials Data on Sb2Ru by Materials Project

description: RuSb2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing RuSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.65 Å) and four longer (2.68 Å) Ru–Sb bond lengths. Sb3- is bonded in a 4-coordinate geometry to three equivalent Ru6+ atoms.
DOI: 10.17188/1196121
title: Materials Data on Pr3Al by Materials Project

description: Pr3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Al atoms to form distorted PrPr8Al4 cuboctahedra that share corners with twelve equivalent PrPr8Al4 cuboctahedra, edges with eight equivalent AlPr12 cuboctahedra, edges with sixteen equivalent PrPr8Al4 cuboctahedra, faces with four equivalent AlPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Al4 cuboctahedra. All Pr–Pr bond lengths are 3.49 Å. All Pr–Al bond lengths are 3.49 Å. Al is bonded to twelve equivalent Pr atoms to form AlPr12 cuboctahedra that share corners with twelve equivalent AlPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Al4 cuboctahedra, faces with six equivalent AlPr12 cuboctahedra, and faces with twelve equivalent PrPr8Al4 cuboctahedra.
DOI: 10.17188/1196122
title: Materials Data on InCuO2 by Materials Project

description: CuInO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Cu1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Cu tetrahedra.
DOI: 10.17188/1196123
title: Materials Data on NbNiP by Materials Project

description: PNiNb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.60–2.63 Å. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are three shorter (2.29 Å) and one longer (2.36 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1196124
title: Materials Data on Ce(CoGe)2 by Materials Project

description: CeCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Ce–Co bond lengths are 3.21 Å. All Ce–Ge bond lengths are 3.17 Å. Co is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Co–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1196127
title: Materials Data on Pu2Si4Tc3 by Materials Project

description: Pu2Tc3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu+4.50+ is bonded in a 1-coordinate geometry to four Tc3- atoms. There are a spread of Pu–Tc bond distances ranging from 2.84–3.20 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 12-coordinate geometry to four equivalent Pu+4.50+ and six Si atoms. There are a spread of Tc–Si bond distances ranging from 2.50–2.52 Å. In the second Tc3- site, Tc3- is bonded in a 7-coordinate geometry to two equivalent Pu+4.50+ and five Si atoms. There are a spread of Tc–Si bond distances ranging from 2.42–2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Tc3- atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four Tc3- atoms.
DOI: 10.17188/1196128
title: Materials Data on ZrSnIr by Materials Project

description: IrZrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.94 Å) Zr–Ir bond lengths. There are two shorter (3.12 Å) and four longer (3.19 Å) Zr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.
DOI: 10.17188/1196129
title: Materials Data on Ba2PrCu3O7 by Materials Project

description: PrBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.98 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1196130
title: Materials Data on Cr3C2 by Materials Project

description: Cr3C2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 2-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 2.02–2.58 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five C4- atoms to form a mixture of distorted edge, face, and corner-sharing CrC5 trigonal bipyramids. There are a spread of Cr–C bond distances ranging from 2.00–2.11 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to five C4- atoms to form a mixture of edge, face, and corner-sharing CrC5 square pyramids. There are a spread of Cr–C bond distances ranging from 2.02–2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded in a 7-coordinate geometry to seven Cr+2.67+ atoms.
DOI: 10.17188/1196131
title: Materials Data on RbIn5S8 by Materials Project

description: RbIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.43 Å) and four longer (3.80 Å) Rb–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.17 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.64 Å) and four longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.
DOI: 10.17188/1196132
title: Materials Data on PrPb3 by Materials Project

description: PrPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing PrPb12 cuboctahedra. All Pr–Pb bond lengths are 3.51 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1196133
title: Materials Data on TiCdO3 by Materials Project

description: CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1196134
title: Materials Data on UIn3 by Materials Project

description: UIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent In atoms to form UIn12 cuboctahedra that share corners with twelve equivalent UIn12 cuboctahedra, edges with twenty-four equivalent InU4In8 cuboctahedra, faces with six equivalent UIn12 cuboctahedra, and faces with twelve equivalent InU4In8 cuboctahedra. All U–In bond lengths are 3.29 Å. In is bonded to four equivalent U and eight equivalent In atoms to form distorted InU4In8 cuboctahedra that share corners with twelve equivalent InU4In8 cuboctahedra, edges with eight equivalent UIn12 cuboctahedra, edges with sixteen equivalent InU4In8 cuboctahedra, faces with four equivalent UIn12 cuboctahedra, and faces with fourteen equivalent InU4In8 cuboctahedra. All In–In bond lengths are 3.29 Å.
DOI: 10.17188/1196135
title: Materials Data on Ba2TlCuO5 by Materials Project

description: TlBa2CuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.88 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.70 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196137
title: Materials Data on Sr2PbO4 by Materials Project

description: Sr2PbO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.90 Å. Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.16 Å) and four longer (2.33 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OSr3Pb2 trigonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Sr2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr4Pb trigonal bipyramids.
DOI: 10.17188/1196138
title: Materials Data on CaRuO3 by Materials Project

description: CaRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.71 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.
DOI: 10.17188/1196139
title: Materials Data on NbNiP2 by Materials Project

description: NbNiP2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to seven P3- atoms to form distorted NbP7 pentagonal bipyramids that share corners with four equivalent NbP7 pentagonal bipyramids, corners with ten equivalent NiP5 trigonal bipyramids, edges with four equivalent NbP7 pentagonal bipyramids, edges with two equivalent NiP5 trigonal bipyramids, faces with two equivalent NbP7 pentagonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Nb–P bond distances ranging from 2.53–2.69 Å. Ni1+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with ten equivalent NbP7 pentagonal bipyramids, edges with two equivalent NbP7 pentagonal bipyramids, edges with four equivalent NiP5 trigonal bipyramids, and a faceface with one NbP7 pentagonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Nb5+ and three equivalent Ni1+ atoms. In the second P3- site, P3- is bonded to four equivalent Nb5+ and two equivalent Ni1+ atoms to form a mixture of distorted face, edge, and corner-sharing PNb4Ni2 pentagonal pyramids.