cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289185
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent SnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.73 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent SnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–85°. There are a spread of Sn–O bond distances ranging from 2.35–2.72 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SnO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one SnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.53 Å) and three longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Sn2+, and one P5+ atom to form distorted corner-sharing OLi2SnP trigonal pyramids.
DOI: 10.17188/1289186
title: Materials Data on KLiMnS2 by Materials Project

description: KLiMnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.49 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent MnS4 tetrahedra. All Li–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1289187
title: Materials Data on BaY3Br11 by Materials Project

description: BaY3Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.03–3.62 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Br bond distances ranging from 2.80–2.83 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Br1- site, Br1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Br–Y bond lengths are 2.83 Å.
DOI: 10.17188/1289188
title: Materials Data on Li2FeS2 by Materials Project

description: Li2FeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.33 Å) and one longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–2.93 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–S bond distances ranging from 2.34–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and three equivalent Fe2+ atoms to form distorted edge-sharing SLi4Fe3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom.
DOI: 10.17188/1289189
title: Materials Data on ClOF3 by Materials Project

description: OClF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four OClF3 clusters. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.83 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom.
DOI: 10.17188/1289190
title: Materials Data on LiCoS2 by Materials Project

description: LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CoS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.58–2.63 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.
DOI: 10.17188/1289191
title: Materials Data on LuHO2 by Materials Project

description: LuO(OH) crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.33 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one H1+ atom to form distorted corner-sharing OLu3H tetrahedra.
DOI: 10.17188/1289192
title: Materials Data on PrTiO3 by Materials Project

description: PrTiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) Pr–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ti–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1289193
title: Materials Data on GdAsO3 by Materials Project

description: GdAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing GdO6 pentagonal pyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.49 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one As3+ atom.
DOI: 10.17188/1289194
title: Materials Data on CdCuH8(ClO)4 by Materials Project

description: CuCdH4(OCl2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one CuCdH4(OCl2)2 sheet oriented in the (0, 1, 0) direction. In the CuCdH4(OCl2)2 sheet, Cu2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted CuCl4O2 octahedra that share corners with four equivalent CdCl6 octahedra and edges with two equivalent CuCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (2.32 Å) and two longer (2.90 Å) Cu–Cl bond lengths. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with four equivalent CuCl4O2 octahedra and edges with two equivalent CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cd–Cl bond distances ranging from 2.64–2.70 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1289195
title: Materials Data on K3H8RhC4(ClO6)2 by Materials Project

description: K3RhC4H8(O6Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.09 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. Both K–Cl bond lengths are 3.39 Å. Rh3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Rh–O bond lengths are 2.07 Å. Both Rh–Cl bond lengths are 2.37 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Rh3+, and one C3+ atom. Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh3+ atom.
DOI: 10.17188/1289196
title: Materials Data on Ce4ThO8 by Materials Project

description: ThCe4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.47 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.51 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.49 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.49 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Th2 tetrahedra and edges with two OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Th2 tetrahedra.
DOI: 10.17188/1289197
title: Materials Data on GdAsO4 by Materials Project

description: GdAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent GdO6 octahedra. There are two shorter (2.30 Å) and four longer (2.40 Å) Gd–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one As5+ atom.
DOI: 10.17188/1289198
title: Materials Data on Li2H2SeO5 by Materials Project

description: Li2H2SeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom.
DOI: 10.17188/1289199
title: Materials Data on Li6CrS4 by Materials Project

description: Li6CrS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.
DOI: 10.17188/1289200
title: Materials Data on LiSnP2O7 by Materials Project

description: LiSnP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.37 Å. 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 three equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1289201
title: Materials Data on Li8CrS6 by Materials Project

description: Li8CrS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.
DOI: 10.17188/1289203
title: Materials Data on GdAsO4 by Materials Project

description: GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom.