cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267557
title: Materials Data on YClO by Materials Project

description: YOCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three YOCl sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Y–O bond lengths. All Y–Cl bond lengths are 2.81 Å. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1267558
title: Materials Data on CsClO2 by Materials Project

description: CsO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to eight equivalent O atoms to form a mixture of edge, face, and corner-sharing CsO8 hexagonal bipyramids. There are four shorter (3.18 Å) and four longer (3.43 Å) Cs–O bond lengths. O is bonded in a 5-coordinate geometry to four equivalent Cs and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1267559
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the orthorhombic Cmme space group. The structure is one-dimensional and consists of two AgO2Cl ribbons oriented in the (0, 1, 0) direction. Ag is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.27 Å) and two longer (2.46 Å) Ag–O bond lengths. O is bonded in a distorted T-shaped geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1267560
title: Materials Data on Ba2PrNbO6 by Materials Project

description: Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.13 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.
DOI: 10.17188/1267561
title: Materials Data on Ce4Se3O4 by Materials Project

description: Ce4Se3O4 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.42 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Ce–O bond lengths. In the third Ce+3.50+ site, Ce+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Ce–Se bond lengths are 3.12 Å. There are a spread of Ce–O bond distances ranging from 2.28–2.42 Å. In the fourth Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce+3.50+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1267562
title: Materials Data on AgNO3 by Materials Project

description: AgNO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.45 Å) and three longer (2.66 Å) Ag–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1267563
title: Materials Data on Ba2TbBiO6 by Materials Project

description: Ba2TbBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.41 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are four shorter (2.25 Å) and two longer (2.26 Å) Tb–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Bi–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Tb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Tb3+, and one Bi5+ atom.
DOI: 10.17188/1267564
title: Materials Data on Ba2TaBiO6 by Materials Project

description: Ba2BiTaO6 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 TaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.34 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom.
DOI: 10.17188/1267565
title: Materials Data on SrBiBrO2 by Materials Project

description: SrBiO2Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. There are two shorter (3.44 Å) and two longer (3.56 Å) Sr–Br bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.23 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form OSr2Bi2 tetrahedra that share corners with four equivalent OSr2Bi2 tetrahedra, corners with eight equivalent BrSr4 tetrahedra, and edges with four equivalent OSr2Bi2 tetrahedra. Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrSr4 tetrahedra, corners with sixteen equivalent OSr2Bi2 tetrahedra, and edges with four equivalent BrSr4 tetrahedra.
DOI: 10.17188/1267566
title: Materials Data on Bi2SeO2 by Materials Project

description: Bi2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to one Se2- and four equivalent O2- atoms. The Bi–Se bond length is 3.30 Å. All Bi–O bond lengths are 2.90 Å. Se2- is bonded in a square co-planar geometry to two equivalent Bi3+ and four equivalent O2- atoms. All Se–O bond lengths are 2.08 Å. O2- is bonded to four equivalent Bi3+ and two equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267567
title: Materials Data on SmBi2IO4 by Materials Project

description: SmBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.46 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.67 Å. O2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSm2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267568
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Sr–N bond lengths are 2.84 Å. There are four shorter (2.64 Å) and four longer (3.14 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. Both Ta–N bond lengths are 2.06 Å. All Ta–O bond lengths are 2.04 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1267569
title: Materials Data on LaCuSeO by Materials Project

description: LaCuOSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuSe sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1267570
title: Materials Data on KAlO2 by Materials Project

description: KAlO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.83 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Al3+ atoms.
DOI: 10.17188/1267571
title: Materials Data on Sr2CuBrO2 by Materials Project

description: Sr2CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Sr–O bond lengths are 2.44 Å. All Sr–Br bond lengths are 3.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.
DOI: 10.17188/1267572
title: Materials Data on SrBiIO2 (SG:63) 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: 10.17188/1267573
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.45 Å) and three longer (2.93 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.37 Å) and three longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1267574
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1267575
title: Materials Data on La(CoSi)2 by Materials Project

description: LaCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.14 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.81 Å.
DOI: 10.17188/1267576
title: Materials Data on YBi2ClO4 by Materials Project

description: YBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Cl bond lengths are 3.41 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267577
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.29 Å) and three longer (2.66 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.45 Å) and three longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one C4+ atom.
DOI: 10.17188/1267578
title: Materials Data on LiScAs2O7 by Materials Project

description: LiScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.21 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one As5+ atom.
DOI: 10.17188/1267579
title: Materials Data on ZrTaNO by Materials Project

description: ZrTaNO crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zr–O bond lengths are 2.12 Å. Ta3+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 2.12 Å. Both Ta–O bond lengths are 2.28 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ta3+ atoms. O2- is bonded to three equivalent Zr2+ and two equivalent Ta3+ atoms to form corner-sharing OZr3Ta2 trigonal bipyramids.
DOI: 10.17188/1267580
title: Materials Data on Yb2SO2 by Materials Project

description: Yb2O2S crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted linear geometry to three equivalent S2- and two equivalent O2- atoms. All Yb–S bond lengths are 2.96 Å. Both Yb–O bond lengths are 2.14 Å. S2- is bonded in a hexagonal planar geometry to six equivalent Yb3+ atoms. O2- is bonded in a linear geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1267581
title: Materials Data on KIO3 by Materials Project

description: KIO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.01 Å) and six longer (3.21 Å) K–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1267582
title: Materials Data on TmBi2IO4 by Materials Project

description: TmBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.38 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.64 Å. O2- is bonded to two equivalent Tm3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OTm2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267583
title: Materials Data on Ni3(SnS)2 by Materials Project

description: Ni3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.72 Å) and two longer (2.77 Å) Ni–Sn bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing SnNi6S2 hexagonal bipyramids. Both Sn–S bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Sn atom.
DOI: 10.17188/1267584
title: Materials Data on ErU2S3O2 by Materials Project

description: U2ErO2S3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.95 Å. All U–O bond lengths are 2.33 Å. Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and two longer (2.70 Å) Er–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Er3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Er3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.