cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298242
title: Materials Data on LiSiPCO7 by Materials Project

description: LiSiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.36 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.75–1.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Si4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Si4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1298243
title: Materials Data on Li7(SbS)2 by Materials Project

description: Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two equivalent S2- atoms to form distorted LiSb2S2 tetrahedra that share corners with four LiSbS3 tetrahedra and edges with two LiSb2S2 tetrahedra. There are one shorter (2.95 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.83 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.79–3.33 Å. The Li–S bond length is 2.41 Å. In the fifth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.82 Å. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two equivalent S2- atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.40 Å) and one longer (2.44 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with five LiSb2S2 tetrahedra and edges with three LiSbS3 tetrahedra. The Li–Sb bond length is 2.95 Å. There are a spread of Li–S bond distances ranging from 2.43–2.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to six Li1+ and two Sb+1.50- atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Sb–Sb bond lengths. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded to seven Li1+ atoms to form edge-sharing SLi7 pentagonal bipyramids.
DOI: 10.17188/1298244
title: Materials Data on LiGePCO7 by Materials Project

description: LiGeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.43 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ge4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ge4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom.
DOI: 10.17188/1298245
title: Materials Data on Dy(ClO4)3 by Materials Project

description: Dy(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.48 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Dy and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Dy and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298246
title: Materials Data on Li3CaPCO7 by Materials Project

description: Li3CaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ca2+, and one P5+ atom to form distorted edge-sharing OLi2CaP tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and one P5+ atom.
DOI: 10.17188/1298247
title: Materials Data on Li8SbS6 by Materials Project

description: Li8SbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.98 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S+1.83- atoms to form SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.66 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.
DOI: 10.17188/1298248
title: Materials Data on Na2SnPCO7 by Materials Project

description: Na2SnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.31–2.83 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent SnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Na–O bond distances ranging from 2.26–2.46 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.19–2.34 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one P5+ atom.
DOI: 10.17188/1298249
title: Materials Data on Dy2SO2 by Materials Project

description: Dy2O2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Dy–S bond lengths are 2.90 Å. There are three shorter (2.27 Å) and one longer (2.31 Å) Dy–O bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Dy3+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1298250
title: Materials Data on TmTaO4 by Materials Project

description: TmTaO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.54 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Ta5+ atom to form corner-sharing OTm3Ta tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1298252
title: Materials Data on Li3MgPCO7 by Materials Project

description: Li3MgCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one P5+ atom to form distorted OLi2MgP tetrahedra that share corners with four equivalent OLi2MgP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one P5+ atom to form distorted corner-sharing OLi2MgP trigonal pyramids.
DOI: 10.17188/1298253
title: Materials Data on Li2SmPCO7 by Materials Project

description: Li2SmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Sm3+, and one P5+ atom.
DOI: 10.17188/1298254
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.42 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids.
DOI: 10.17188/1298255
title: Materials Data on Li2ErPCO7 by Materials Project

description: Li2ErCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Er3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Er3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1298256
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 crystallizes in the monoclinic C2/m 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 a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.43 Å) and three longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.75 Å) and two longer (2.84 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.
DOI: 10.17188/1298257
title: Materials Data on LiCePCO7 by Materials Project

description: LiCeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.81 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ce4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ce4+, and one P5+ atom.
DOI: 10.17188/1298258
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.41 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.53 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.