cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690652
title: Materials Data on LaInPt4 by Materials Project

description: LaPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All La–Pt bond lengths are 3.22 Å. Pt1- is bonded to three equivalent La3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of edge, corner, and face-sharing PtLa3In3Pt6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.76 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.21 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1690653
title: Materials Data on Rb2NaMn3F12 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: 10.17188/1690654
title: Materials Data on Cs(Ti3Se4)2 by Materials Project

description: Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Cs–Se bond lengths are 3.48 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.70 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Ti+2.50+ atoms.
DOI: 10.17188/1690655
title: Materials Data on LiHo(WO4)2 by Materials Project

description: LiHo(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.17 Å) Li–O bond lengths. Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ho–O bond distances ranging from 2.23–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent HoO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two equivalent W6+ atoms.
DOI: 10.17188/1690656
title: Materials Data on Li2Ni3SnO8 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: 10.17188/1690657
title: Materials Data on RbZrMnF7 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: 10.17188/1690658
title: Materials Data on K2TlAsF6 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: 10.17188/1690659
title: Materials Data on MgV5H20NO22 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: 10.17188/1690661
title: Materials Data on Na2MnH4(SeO5)2 by Materials Project

description: Na2MnH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SeO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1690662
title: Materials Data on CaSbRh2 by Materials Project

description: CaRh2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaRh2Sb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Rh atoms. Both Ca–Rh bond lengths are 2.53 Å. Rh is bonded in a linear geometry to one Ca and one Sb atom. The Rh–Sb bond length is 2.40 Å. Sb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1690664
title: Materials Data on Li2HgO2 by Materials Project

description: Li2HgO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing LiO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.22 Å) Li–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.02 Å. O2- is bonded to five equivalent Li1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OLi5Hg octahedra. The corner-sharing octahedra tilt angles range from 0–20°.
DOI: 10.17188/1690665
title: Materials Data on Pb3N4 by Materials Project

description: Pb3N4 is beta Polonium structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Pb3N4 clusters. Pb4+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Pb–N bond lengths are 2.43 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to two equivalent Pb4+ and one N3- atom. The N–N bond length is 1.34 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent N3- atoms.
DOI: 10.17188/1690668
title: Materials Data on FeH8(BrO2)2 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: 10.17188/1690669
title: Materials Data on Sc57Ru13 by Materials Project

description: Sc57Ru13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of Sc–Ru bond distances ranging from 2.97–3.39 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ru atoms. There are one shorter (2.64 Å) and one longer (2.98 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a single-bond geometry to three Ru atoms. There are one shorter (2.55 Å) and two longer (3.36 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Ru atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sc–Ru bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ru atoms. There are one shorter (2.95 Å) and one longer (3.04 Å) Sc–Ru bond lengths. In the seventh Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.60 Å. In the eighth Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.94 Å. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Ru atoms. There are one shorter (2.59 Å) and one longer (3.01 Å) Sc–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the second Ru site, Ru is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1690670
title: Materials Data on Rb5(WO3)18 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: 10.17188/1690671
title: Materials Data on PrYSi2O7 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: 10.17188/1690672
title: Materials Data on Ta3Br7 by Materials Project

description: Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.60–2.92 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the third Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fourth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.
DOI: 10.17188/1690673
title: Materials Data on Na3CrO4 by Materials Project

description: Na3CrO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.17 Å) and three longer (2.36 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom.
DOI: 10.17188/1690674
title: Materials Data on Na3TiFe3O8 by Materials Project

description: Na3TiFe3O8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.40 Å) and four longer (2.46 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four NaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Fe–O bond distances ranging from 2.06–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.04 Å) and two longer (2.09 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Fe3+ atoms to form ONa3Fe3 octahedra that share corners with two equivalent ONa3Fe3 octahedra, corners with four equivalent ONa2TiFe2 square pyramids, edges with two equivalent ONa3Fe3 octahedra, and edges with ten ONa2TiFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Na1+, one Ti4+, and two Fe3+ atoms to form ONa2TiFe2 square pyramids that share corners with nine ONa2TiFe2 square pyramids, edges with four equivalent ONa3Fe3 octahedra, and edges with four ONa2TiFe2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ti4+, and two equivalent Fe3+ atoms to form ONa2TiFe2 square pyramids that share corners with four equivalent ONa3Fe3 octahedra, corners with five ONa2TiFe2 square pyramids, edges with two equivalent ONa3Fe3 octahedra, and edges with six ONa2TiFe2 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°.
DOI: 10.17188/1690676
title: Materials Data on CuPb5Se4(ClO3)4 by Materials Project

description: CuPb5Se4(O3Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.02 Å. Both Cu–Cl bond lengths are 2.80 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. There are one shorter (3.02 Å) and one longer (3.43 Å) Pb–Cl bond lengths. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.18 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.60+ atoms.
DOI: 10.17188/1690677
title: Materials Data on Li2Cr3FeO8 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: 10.17188/1690678
title: Materials Data on Li2SiNiO4 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: 10.17188/1690679
title: Materials Data on Li7PS6 by Materials Project

description: Li7PS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.67 Å. In the third 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 2.51–2.79 Å. In the fourth 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 2.39–3.08 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with ten LiS4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the third S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.