cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207696
title: Materials Data on Zr2P3H4NO12 by Materials Project

description: NH4Zr2(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of six ammonium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1207697
title: Materials Data on SrSiO3 by Materials Project

description: SrSiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with six equivalent SrO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two SrO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with six SrO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with four SrO8 hexagonal bipyramids. There is two shorter (1.61 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SrO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, and edges with four SrO8 hexagonal bipyramids. There is two shorter (1.61 Å) and two longer (1.69 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Si4+ atoms.
DOI: 10.17188/1207698
title: Materials Data on ErGa3 by Materials Project

description: ErGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twenty-four equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, and faces with twelve equivalent GaEr4Ga8 cuboctahedra. All Er–Ga bond lengths are 3.01 Å. Ga is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with twelve equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with sixteen equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with fourteen equivalent GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.01 Å.
DOI: 10.17188/1207699
title: Materials Data on LiSbF6 by Materials Project

description: LiSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Li–F bond lengths are 2.07 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb5+ atom.
DOI: 10.17188/1207700
title: Materials Data on KCuO2 by Materials Project

description: KCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.69 Å) and four longer (2.84 Å) K–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1207701
title: Materials Data on Na8Al6Si6CO27 by Materials Project

description: Na8Al6Si6CO27 is Chalcostibite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.97 Å) Na–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1207702
title: Materials Data on Tm(MnGe)2 by Materials Project

description: Tm(MnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Tm–Ge bond lengths are 3.04 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1207703
title: Materials Data on BaSm4Si3SeO12 by Materials Project

description: BaSm4(SiO4)3Se crystallizes in the hexagonal P6_3 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 2.63–2.83 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.50 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Se2- is bonded to six Sm3+ and six O2- atoms to form distorted SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. There are three shorter (3.19 Å) and three longer (3.24 Å) Se–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sm3+, and one Si4+ atom.
DOI: 10.17188/1207704
title: Materials Data on BaCu3O4 by Materials Project

description: BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.
DOI: 10.17188/1207705
title: Materials Data on BaCaLaBiO6 by Materials Project

description: BaCaLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.04 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.21 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent BiO6 octahedra. All La–O bond lengths are 3.04 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent CaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ca2+, two equivalent La3+, and one Bi5+ atom.
DOI: 10.17188/1207706
title: Materials Data on NdTi3Fe(CuO4)3 by Materials Project

description: NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with six equivalent TiO6 octahedra. All Nd–O bond lengths are 2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ti4+, and one Cu2+ atom.
DOI: 10.17188/1207707
title: Materials Data on Te2Pt by Materials Project

description: PtTe2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtTe2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent Te2- atoms to form edge-sharing PtTe6 octahedra. All Pt–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1207708
title: Materials Data on UMoC2 by Materials Project

description: UMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.51 Å. Mo2+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.15–2.21 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U6+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with nine equivalent CU4Mo2 octahedra, edges with nine CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the second C4- site, C4- is bonded to four equivalent U6+ and two equivalent Mo2+ atoms to form a mixture of edge, face, and corner-sharing CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°.
DOI: 10.17188/1207709
title: Materials Data on PrSF by Materials Project

description: PrSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.93 Å) and four longer (2.95 Å) Pr–S bond lengths. All Pr–F bond lengths are 2.57 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Pr3+ and four equivalent F1- atoms. All S–F bond lengths are 3.18 Å. F1- is bonded to four equivalent Pr3+ and four equivalent S2- atoms to form a mixture of distorted edge and face-sharing FPr4S4 tetrahedra.
DOI: 10.17188/1207710
title: Materials Data on TaFeO4 by Materials Project

description: FeTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom.
DOI: 10.17188/1207711
title: Materials Data on K2Re3CS5N by Materials Project

description: K2Re3CNS5 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two equivalent N3- and three S2- atoms to form distorted KS3N2 trigonal bipyramids that share corners with six equivalent ReS5 square pyramids and corners with two equivalent KS3N2 trigonal bipyramids. Both K–N bond lengths are 2.98 Å. There are one shorter (3.14 Å) and two longer (3.30 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent N3- and three S2- atoms. There are one shorter (2.91 Å) and one longer (3.03 Å) K–N bond lengths. There are one shorter (3.01 Å) and two longer (3.45 Å) K–S bond lengths. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.39–2.44 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with three equivalent KS3N2 trigonal bipyramids, and edges with two equivalent ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Re3+ atoms.
DOI: 10.17188/1207712
title: Materials Data on La(CuSi)2 by Materials Project

description: LaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.17 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1207713
title: Materials Data on GaAsO4 by Materials Project

description: GaAsO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom.