cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296857
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two equivalent BaI6 pentagonal pyramids, an edgeedge with one BaI6 pentagonal pyramid, and edges with four equivalent CaI6 pentagonal pyramids. There are a spread of Ba–I bond distances ranging from 3.46–3.50 Å. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one CaI6 pentagonal pyramid, and edges with four equivalent BaI6 pentagonal pyramids. There are a spread of Ca–I bond distances ranging from 3.17–3.25 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1296862
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–78°. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.49 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.64 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1296863
title: Materials Data on Li5BiS4 by Materials Project

description: Li5BiS4 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 S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent BiS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.59 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. Bi3+ is bonded to four S2- atoms to form BiS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the third 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 48–67°. In the fourth 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 48–67°.
DOI: 10.17188/1296866
title: Materials Data on Ti(PO3)4 by Materials Project

description: Ti(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 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 two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1296867
title: Materials Data on Na6ZnO4 by Materials Project

description: Na6ZnO4 crystallizes in the hexagonal P6_3mc 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 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.04 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.
DOI: 10.17188/1296871
title: Materials Data on H16PdC4S4(N4Cl)2 by Materials Project

description: PdC4H16(N2S)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four PdC4H16(N2S)4 clusters. In each PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- 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 third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- 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 eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.
DOI: 10.17188/1296874
title: Materials Data on Li3BiS4 by Materials Project

description: Li3BiS4 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 to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 trigonal pyramid, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and corners with four equivalent BiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.32–2.50 Å. Bi5+ is bonded to four S2- atoms to form distorted BiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Bi–S bond distances ranging from 2.50–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+, one Bi5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Bi5+ atom to form distorted edge-sharing SLi4Bi trigonal bipyramids.
DOI: 10.17188/1296875
title: Materials Data on Li8BiS6 by Materials Project

description: Li8BiS6 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 S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.87 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent BiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S+1.83- atoms to form BiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.
DOI: 10.17188/1296876
title: Materials Data on K2NaZn2H5(C2O7)2 by Materials Project

description: K2NaZn2H5(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent ZnO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Zn–O bond distances ranging from 2.03–2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zn2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Zn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Zn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one C4+ atom.
DOI: 10.17188/1296877
title: Materials Data on SiH18C2N8(OF3)2 by Materials Project

description: (CN4H7)2SiF6(H2O)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, two water molecules, and one SiF6 cluster. In the SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.72 Å) and two longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1296879
title: Materials Data on SnP2O7 by Materials Project

description: SnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ 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 2.05–2.07 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 16–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 28–42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1296880
title: Materials Data on MgTi5O10 by Materials Project

description: MgTi5O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. There are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.60+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti+3.60+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.60+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids.
DOI: 10.17188/1296881
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 to six S2- atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Li–S bond distances ranging from 2.73–3.13 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.97 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 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted corner-sharing SLi3Cu4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Li1+ and four Cu1+ atoms.