cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732942
title: Materials Data on KV4O8 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: 10.17188/1732943
title: Materials Data on BaUTe4 by Materials Project

description: BaUTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.46–3.74 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.15–3.30 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent U6+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent U6+, and one Te2- atom. The Te–Te bond length is 2.82 Å. In the third Te2- site, Te2- is bonded to three equivalent Ba2+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing TeBa3U2 trigonal bipyramids.
DOI: 10.17188/1732944
title: Materials Data on Mg(N3O8)2 by Materials Project

description: MgO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight nitrous acid molecules, and two MgO8 clusters. In each MgO8 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.22 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1732945
title: Materials Data on CaAs2F12 by Materials Project

description: Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.
DOI: 10.17188/1732946
title: Materials Data on K3Mo2BrO7 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: 10.17188/1732947
title: Materials Data on NaLi2CoF6 by Materials Project

description: NaLi2CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.14 Å. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CoF6 octahedra. All Li–F bond lengths are 2.82 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.85 Å. F1- is bonded in a linear geometry to one Na1+, four equivalent Li1+, and one Co3+ atom.
DOI: 10.17188/1732948
title: Materials Data on Np(SO6)2 by Materials Project

description: Np(SO6)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Np(SO6)2 clusters. Np is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.77–2.43 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Np and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Np atom. In the sixth O site, O is bonded in a single-bond geometry to one Np atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1732950
title: Materials Data on HoTaTiO6 by Materials Project

description: HoTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.59 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom.
DOI: 10.17188/1732952
title: Materials Data on Sb6Pb6Se17 by Materials Project

description: Pb6Sb6Se17 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.02–3.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.94–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.44 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.29 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.33 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–2.96 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the sixth Se2- site, Se2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SeSbPb4 square pyramids. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to four Pb2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Pb2+ and two equivalent Se2- atoms. In the ninth Se2- site, Se2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeSb4Pb square pyramids.
DOI: 10.17188/1732953
title: Materials Data on DyHSO5 by Materials Project

description: DySO4(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.74 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Dy3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Dy3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom.
DOI: 10.17188/1732954
title: Materials Data on FeNi by Materials Project

description: NiFe crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Ni bond lengths are 2.44 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å.
DOI: 10.17188/1732956
title: Materials Data on CoNi(PO3)4 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: 10.17188/1732957
title: Materials Data on K4Li3Mn2O8 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: 10.17188/1732959
title: Materials Data on Lu6Ti4Al43 by Materials Project

description: Lu6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Ti, and fifteen Al atoms. The Lu–Lu bond length is 3.47 Å. The Lu–Ti bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlLu3Al9 cuboctahedra.
DOI: 10.17188/1732960
title: Materials Data on Ba2ZrUO6 by Materials Project

description: Ba2UZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.08 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.21 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Zr4+ atom.
DOI: 10.17188/1732961
title: Materials Data on Li5Co2O2F5 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: 10.17188/1732962
title: Materials Data on Ta2OsRu by Materials Project

description: Ta2OsRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsRu ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Ru atom. The Ta–Os bond length is 2.30 Å. The Ta–Ru bond length is 2.27 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Ru is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1732963
title: Materials Data on LaYbPt2 by Materials Project

description: YbLaPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Yb–Pt bond lengths are 3.09 Å. La2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All La–Pt bond lengths are 3.09 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb2+ and four equivalent La2+ atoms.
DOI: 10.17188/1732964
title: Materials Data on MgVCrS4 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: 10.17188/1732965
title: Materials Data on FePd2 by Materials Project

description: FePd2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FePd2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent Pd atoms to form distorted edge-sharing FePd6 cuboctahedra. All Fe–Pd bond lengths are 2.58 Å. Pd is bonded to three equivalent Fe atoms to form a mixture of distorted edge and corner-sharing PdFe3 cuboctahedra.
DOI: 10.17188/1732966
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. All Li–F bond lengths are 2.07 Å. Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.09 Å. F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids.
DOI: 10.17188/1732967
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic I432 space group. The structure is three-dimensional. Ce4+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.82 Å) and two longer (2.83 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1732969
title: Materials Data on Sm2Hf2(MoO4)7 by Materials Project

description: Sm2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1732970
title: Materials Data on Zr2P3S by Materials Project

description: Zr2P3S crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to eight P2- and one S2- atom. There are four shorter (2.70 Å) and four longer (2.77 Å) Zr–P bond lengths. The Zr–S bond length is 2.80 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to five P2- and four equivalent S2- atoms. There are four shorter (2.76 Å) and one longer (2.80 Å) Zr–P bond lengths. All Zr–S bond lengths are 2.70 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent P2- atoms. All P–P bond lengths are 2.55 Å. In the second P2- site, P2- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing PZr5 trigonal bipyramids. S2- is bonded in a 5-coordinate geometry to five Zr4+ atoms.