cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296882
title: Materials Data on NaSnPHO4F by Materials Project

description: NaSnPHO4F crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSnPHO4F sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 1-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.55 Å. There are a spread of Na–F bond distances ranging from 2.21–2.95 Å. Sn2+ is bonded in a 3-coordinate geometry to two equivalent O2- and one F1- atom. Both Sn–O bond lengths are 2.21 Å. The Sn–F bond length is 2.06 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. 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 distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. F1- is bonded in a 2-coordinate geometry to four equivalent Na1+ and one Sn2+ atom.
DOI: 10.17188/1296883
title: Materials Data on Li3TiSiO5 by Materials Project

description: Li3TiSiO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent TiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Ti3+ atoms to form corner-sharing OLi2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Ti3+, and one Si4+ atom to form corner-sharing OLi2TiSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form corner-sharing OLi2TiSi tetrahedra.
DOI: 10.17188/1296884
title: Materials Data on La9ErO15 by Materials Project

description: ErLa9O15 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ErLa9O15 ribbon oriented in the (2, 0, -1) direction. Er3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Er–O bond distances ranging from 1.70–2.19 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.77–2.36 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.77–2.38 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.77–2.33 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.80–2.33 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.73–2.36 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.33 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.35 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.34 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.73–2.32 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one La3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+ and one La3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one La3+ atom.
DOI: 10.17188/1296885
title: Materials Data on Li2Cu4S3 by Materials Project

description: Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Li–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Li1+ and four Cu1+ atoms.
DOI: 10.17188/1296886
title: Materials Data on TiO2 by Materials Project

description: TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.
DOI: 10.17188/1296888
title: Materials Data on Na3GaB4O9 by Materials Project

description: Na3GaB4O9 crystallizes in the monoclinic P2_1/m 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 2.32–2.63 Å. In the second 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 2.21–2.60 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one B3+ atom.
DOI: 10.17188/1296889
title: Materials Data on LiCuS by Materials Project

description: LiCuS crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.87 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.77 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and three Cu1+ atoms.
DOI: 10.17188/1296890
title: Materials Data on LiCuS by Materials Project

description: LiCuS crystallizes in the orthorhombic Pbcn 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 a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.48–2.96 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.91 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1296892
title: Materials Data on LiCuS2 by Materials Project

description: LiCuS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.60 Å) and four longer (2.71 Å) Li–S bond lengths. Cu3+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. S2- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1296893
title: Materials Data on Te2(PO4)3 by Materials Project

description: Te2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.19 Å) Te–O bond lengths. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.67+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom.
DOI: 10.17188/1296894
title: Materials Data on RbH2O2F by Materials Project

description: RbH2O2F crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (3.00 Å) and four longer (3.06 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six F atoms to form distorted edge-sharing RbF6 octahedra. There are a spread of Rb–F bond distances ranging from 2.88–3.00 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to four O and four F atoms. There are two shorter (3.03 Å) and two longer (3.15 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.76–3.17 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Rb and one H atom. In the second O site, O is bonded in a single-bond geometry to two Rb and one H atom. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to four Rb and two equivalent H atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Rb and two equivalent H atoms.
DOI: 10.17188/1296895
title: Materials Data on Li3CuS2 by Materials Project

description: Li3CuS2 is Fluorite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.48 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1296896
title: Materials Data on ZnH6(SeO4)2 by Materials Project

description: ZnH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. There are three 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1296897
title: Materials Data on Li10Cu4S9 by Materials Project

description: Li10Cu4S9 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 S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Li–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent CuS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form distorted SLi4Cu2 octahedra that share corners with two equivalent SLi4Cu2 octahedra, corners with two equivalent SLi6Cu pentagonal bipyramids, corners with two equivalent SCu4 tetrahedra, edges with two equivalent SLi4Cu2 octahedra, and edges with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 73°. In the second S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted SLi6Cu pentagonal bipyramids that share corners with two equivalent SLi4Cu2 octahedra, a cornercorner with one SCu4 tetrahedra, edges with four equivalent SLi4Cu2 octahedra, and edges with five equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to four equivalent Cu2+ atoms to form SCu4 tetrahedra that share corners with eight equivalent SLi4Cu2 octahedra and corners with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°.