cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674328
title: Materials Data on Zr4FeSe8 by Materials Project

description: Zr4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six ZrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–Se bond distances ranging from 2.69–2.76 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve ZrSe6 octahedra and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.62 Å) and two longer (2.65 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Zr+3.50+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom.
DOI: 10.17188/1674329
title: Materials Data on Ba4Nd2Cu6O13 by Materials Project

description: Ba4Nd2Cu6O13 crystallizes in the orthorhombic Fmmm 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 2.74–2.98 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.51 Å. 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 1.96–2.46 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1674330
title: Materials Data on Sm2Cr2Fe15C2 by Materials Project

description: Sm2Cr2Fe15C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two equivalent C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.54 Å. Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.66–2.70 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm2Cr2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. Both Fe–Fe bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2Cr2Fe8 cuboctahedra, edges with two equivalent FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the sixth Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1674331
title: Materials Data on MgRu2W by Materials Project

description: MgWRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgWRu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ru atoms. Both Mg–Ru bond lengths are 2.74 Å. W is bonded in a linear geometry to two equivalent Ru atoms. Both W–Ru bond lengths are 2.14 Å. Ru is bonded in a linear geometry to one Mg and one W atom.
DOI: 10.17188/1674332
title: Materials Data on Cs3Li2Fe(MoO4)4 by Materials Project

description: Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight CsO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.33–3.54 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent CsO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.40–3.45 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four CsO12 cuboctahedra. All Li–O bond lengths are 1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CsO12 cuboctahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three CsO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom.
DOI: 10.17188/1674333
title: Materials Data on MgMnIr2 by Materials Project

description: MgMnIr2 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 eight equivalent Ir atoms. All Mg–Ir bond lengths are 2.65 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Mn atoms.
DOI: 10.17188/1674334
title: Materials Data on TmMoC2 by Materials Project

description: TmMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to seven C4- atoms to form distorted TmC7 pentagonal bipyramids that share corners with four equivalent TmC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent TmC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.42–2.55 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent TmC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent TmC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.01–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Mo5+ atoms to form a mixture of edge, corner, and face-sharing CTm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent Mo5+ atoms to form a mixture of edge, corner, and face-sharing CTm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.
DOI: 10.17188/1674335
title: Materials Data on LiB3 by Materials Project

description: LiB3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight B atoms. All Li–B bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B is bonded to two equivalent Li and five B atoms to form a mixture of distorted corner, edge, and face-sharing BLi2B5 hexagonal pyramids. There are a spread of B–B bond distances ranging from 1.72–1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Li and five B atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1674336
title: Materials Data on Cs2HgC2SI4O by Materials Project

description: Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and five I1- atoms. The Cs–O bond length is 3.00 Å. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Cs–S bond length is 4.08 Å. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. Hg2+ is bonded in a trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.79–3.16 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a distorted single-bond geometry to one Cs1+, one C2+, one O2-, and one I1- atom. The S–O bond length is 1.48 Å. The S–I bond length is 3.40 Å. O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+, one Hg2+, and one S2- atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Cs1+ and one Hg2+ atom.
DOI: 10.17188/1674337
title: Materials Data on MgFe3Ni2Sb(PO4)6 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: 10.17188/1674338
title: Materials Data on VP2H4O9 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: 10.17188/1674340
title: Materials Data on Yb6MoO12 by Materials Project

description: Yb6MoO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.62 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.44 Å. In the third Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.47 Å. Mo6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OYb3Mo tetrahedra. In the second O2- site, O2- is bonded in an L-shaped geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.41 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Yb3+ atoms.
DOI: 10.17188/1674341
title: Materials Data on Hg2CNCl5 by Materials Project

description: Hg2Cl5CN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one Hg2Cl5 framework. In the Hg2Cl5 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.36 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1674342
title: Materials Data on LaSi2Ni by Materials Project

description: LaNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All La–Ni bond lengths are 3.20 Å. There are a spread of La–Si bond distances ranging from 3.13–3.26 Å. Ni is bonded in a 9-coordinate geometry to four equivalent La and five Si atoms. There are three shorter (2.34 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ni atoms.
DOI: 10.17188/1674345
title: Materials Data on SrEuSi4 by Materials Project

description: SrEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.31 Å) Sr–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.30 Å) Eu–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. Both Si–Si bond lengths are 2.47 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. All Si–Eu bond lengths are 3.30 Å. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. All Si–Sr bond lengths are 3.31 Å. Both Si–Eu bond lengths are 3.17 Å. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. All Si–Eu bond lengths are 3.30 Å. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1674347
title: Materials Data on SrPb2I6O7 by Materials Project

description: SrO7I6(Pb)2 crystallizes in the tetragonal I4_1/amd space group. The structure is one-dimensional and consists of eight lead molecules and four SrO7I6 ribbons oriented in the (0, 0, 1) direction. In each SrO7I6 ribbon, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.42 Å) and four longer (2.47 Å) Sr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sr2+ and one I1+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a T-shaped geometry to one Sr2+ and two equivalent I1+ atoms. Both O–I bond lengths are 2.31 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent I1+ atoms. Both O–I bond lengths are 2.39 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a linear geometry to two O2- atoms. In the second I1+ site, I1+ is bonded in a water-like geometry to two equivalent O2- atoms.
DOI: 10.17188/1674348
title: Materials Data on CsGaP3HO10 by Materials Project

description: CsGaP3HO10 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.53 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom.