cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269132
title: Materials Data on CaS2(ClO3)2 by Materials Project

description: CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1269133
title: Materials Data on Ba2NiF6 by Materials Project

description: Ba2NiF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1269134
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. There are four 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 bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269135
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All K–F bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.92 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Cu2+ atom.
DOI: 10.17188/1269136
title: Materials Data on SrGa2B2O7 by Materials Project

description: SrGa2B2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.18 Å. Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one B3+ atom.
DOI: 10.17188/1269137
title: Materials Data on K2OsCBr5O by Materials Project

description: K2OsCOBr5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.03 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.00 Å. Os1+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Os–Br bond distances ranging from 2.52–2.64 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ and two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Br bond lengths. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom.
DOI: 10.17188/1269138
title: Materials Data on Nb2O5 by Materials Project

description: Nb2O5 is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.80–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the third Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Nb5+ atoms.
DOI: 10.17188/1269139
title: Materials Data on Sr4Br6O by Materials Project

description: Sr4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Sr–O bond length is 2.42 Å. There are a spread of Sr–Br bond distances ranging from 3.13–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.40 Å. There are three shorter (3.20 Å) and three longer (3.37 Å) Sr–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.
DOI: 10.17188/1269140
title: Materials Data on P4S(NF)6 by Materials Project

description: P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1269141
title: Materials Data on Rb2GeO3 by Materials Project

description: Rb2GeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.20 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.13 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–2.98 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom.
DOI: 10.17188/1269143
title: Materials Data on Na2AlCoF7 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269144
title: Materials Data on Pr10S14O by Materials Project

description: Pr10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.82–3.13 Å. The Pr–O bond length is 2.44 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form SPr6 octahedra that share corners with two equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, corners with six equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three equivalent SPr6 octahedra, corners with two equivalent OPr4 tetrahedra, a cornercorner with one SPr5 trigonal bipyramid, edges with two equivalent SPr5 trigonal bipyramids, and a faceface with one SPr6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent SPr6 octahedra and corners with eight equivalent SPr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1269145
title: Materials Data on Na2RuO3 by Materials Project

description: Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are two shorter (2.30 Å) and four longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.30–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ru–O bond distances ranging from 2.04–2.09 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ru–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1269146
title: Materials Data on NdTeBrO3 by Materials Project

description: NdTeO3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOBr sheet oriented in the (0, 0, 1) direction and two NdTe2O5Br sheets oriented in the (0, 0, 1) direction. In the NdOBr sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Nd–O bond lengths are 2.32 Å. All Nd–Br bond lengths are 3.24 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In each NdTe2O5Br sheet, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There are one shorter (1.99 Å) and four longer (2.02 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Te–O bond lengths are 2.17 Å. All Te–Br bond lengths are 3.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent Te4+, and two equivalent Br1- atoms to form a mixture of distorted edge, face, and corner-sharing ONd2Te2Br2 tetrahedra. Both O–Br bond lengths are 3.35 Å. Br1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.
DOI: 10.17188/1269147
title: Materials Data on CsSb2F11 by Materials Project

description: CsSb2F11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.65 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom.
DOI: 10.17188/1269149
title: Materials Data on PrP3(HO2)6 by Materials Project

description: PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.
DOI: 10.17188/1269150
title: Materials Data on Li2MoF6 (SG:136) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations