cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302647
title: Materials Data on Ba4Nb3O12 by Materials Project

description: Ba4Nb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.09 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.26 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.89 Å) and three longer (2.21 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–O bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms.
DOI: 10.17188/1302650
title: Materials Data on CuH12C3SN6O7 by Materials Project

description: CuC3N6H12SO7 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CuC3N6H12SO7 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+1.67- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2- atom.
DOI: 10.17188/1302651
title: Materials Data on Cu2H26C6S7N12O5 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: 10.17188/1302652
title: Materials Data on Li5BiS4 by Materials Project

description: Li5BiS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.38 Å. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.75 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.
DOI: 10.17188/1302653
title: Materials Data on LiCuS by Materials Project

description: LiCuS crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.49 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.50 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two 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 S2- atoms. Both Cu–S bond lengths are 2.16 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. Both Cu–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. In the second S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the third S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the fourth S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°.
DOI: 10.17188/1302656
title: Materials Data on Li3CuS3 by Materials Project

description: Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.
DOI: 10.17188/1302657
title: Materials Data on RbNa3Li12Ti4O16 by Materials Project

description: RbNa3Li12Ti4O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.82 Å) Na–O bond lengths. 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 four equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (1.97 Å) and three longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. All Ti–O bond lengths are 1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, three Li1+, and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Ti octahedra. The corner-sharing octahedral tilt angles are 67°.
DOI: 10.17188/1302658
title: Materials Data on Li2MgTi3O8 by Materials Project

description: Li2MgTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 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 equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Li–O bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiMgTi2 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiMgTi2 trigonal pyramids and edges with three equivalent OLi2Ti2 trigonal pyramids.
DOI: 10.17188/1302659
title: Materials Data on Li5GaO4 by Materials Project

description: Li5GaO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga octahedra. In the fourth O2- site, O2- is bonded to five Li1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLi5Ga pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°.
DOI: 10.17188/1302660
title: Materials Data on KRe4O8F13 by Materials Project

description: KRe2O4F7(ReO2F3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two ReO2F3 ribbons oriented in the (0, 1, 0) direction and two KRe2O4F7 sheets oriented in the (1, 0, 0) direction. In each ReO2F3 ribbon, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In each KRe2O4F7 sheet, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both K–O bond lengths are 3.04 Å. There are a spread of K–F bond distances ranging from 2.80–3.27 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom.
DOI: 10.17188/1302662
title: Materials Data on Li2Cu2S3 by Materials Project

description: Li2Cu2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS6 octahedra, corners with six CuS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three CuS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of Li–S bond distances ranging from 2.44–3.02 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight CuS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, edges with four CuS4 tetrahedra, and faces with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.61–2.69 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six CuS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with five LiS6 octahedra, and edges with six CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three LiS6 octahedra, corners with five CuS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS6 octahedra, an edgeedge with one CuS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of Cu–S bond distances ranging from 2.26–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent CuS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two CuS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Cu2+ atoms. In the third S2- site, S2- is bonded to four Li1+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing SLi4Cu2 pentagonal pyramids.