cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730095
title: Materials Data on InGa(CuSe2)2 by Materials Project

description: InGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCu2 tetrahedra.
DOI: 10.17188/1730096
title: Materials Data on Na3V6N11 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: 10.17188/1730097
title: Materials Data on K2ScAuBr6 by Materials Project

description: K2ScAuBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.84 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1730098
title: Materials Data on Na2CoO3 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: 10.17188/1730100
title: Materials Data on Zn(AgI2)2 by Materials Project

description: Ag2ZnI4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent ZnI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.86–2.89 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with eight equivalent AgI4 tetrahedra. There are a spread of Zn–I bond distances ranging from 2.65–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Zn2+ atom.
DOI: 10.17188/1730101
title: Materials Data on Re4Xe3(O5F7)2 by Materials Project

description: Xe3Re4(O5F7)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Xe3Re4(O5F7)2 cluster. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.22 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.06 Å. The Xe–F bond length is 2.43 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. 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 1.88–2.08 Å. In the second Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Xe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Re atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Re atoms. In the third F site, F is bonded in a single-bond geometry to one Re atom. In the fourth F site, F is bonded in a single-bond geometry to one Re atom. In the fifth F site, F is bonded in a single-bond geometry to one Re atom. In the sixth F site, F is bonded in a single-bond geometry to one Re atom. In the seventh F site, F is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1730102
title: Materials Data on Fe2(CN2)3 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: 10.17188/1730103
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.17 Å) and two longer (2.20 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.74–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1730104
title: Materials Data on DyCrSe3 by Materials Project

description: DyCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.50 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.57 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Cr3+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Dy3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SeDy4Cr square pyramids.
DOI: 10.17188/1730106
title: Materials Data on KAs(HO2)2 by Materials Project

description: KH2AsO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.84 Å) and four longer (3.03 Å) K–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one As5+, and one H1+ atom.
DOI: 10.17188/1730107
title: Materials Data on Fe4OF7 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: 10.17188/1730108
title: Materials Data on Li3Fe2(PO4)3 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: 10.17188/1730109
title: Materials Data on KBaB(PO4)2 by Materials Project

description: KBaBP2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 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 BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one P5+ atom.
DOI: 10.17188/1730110
title: Materials Data on Na3Ni by Materials Project

description: Na3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NaNa4Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with sixteen NaNa4Ni4 cuboctahedra, edges with four equivalent NiNa12 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, and faces with six equivalent NaNa4Ni4 cuboctahedra. All Na–Na bond lengths are 3.21 Å. All Na–Ni bond lengths are 3.21 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Ni atoms to form distorted NaNa8Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with twenty NaNa4Ni4 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, faces with four equivalent NaNa8Ni4 cuboctahedra, and faces with six equivalent NiNa12 cuboctahedra. All Na–Ni bond lengths are 3.27 Å. Ni is bonded to twelve Na atoms to form NiNa12 cuboctahedra that share corners with four equivalent NiNa12 cuboctahedra, corners with twenty-four NaNa4Ni4 cuboctahedra, edges with eight equivalent NaNa4Ni4 cuboctahedra, edges with eight equivalent NiNa12 cuboctahedra, faces with four equivalent NiNa12 cuboctahedra, and faces with six equivalent NaNa8Ni4 cuboctahedra.
DOI: 10.17188/1730111
title: Materials Data on MgAu2 by Materials Project

description: Au2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted q6 geometry to ten equivalent Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.85–3.00 Å. Au1- is bonded in a 12-coordinate geometry to five equivalent Mg2+ atoms.
DOI: 10.17188/1730112
title: Materials Data on Li2CoCuO4 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: 10.17188/1730113
title: Materials Data on U2CoSe2S3 by Materials Project

description: U2CoSe2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to three equivalent Se2- and five S2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) U–Se bond lengths. There are a spread of U–S bond distances ranging from 2.65–2.92 Å. Co2+ is bonded to four equivalent Se2- and two equivalent S2- atoms to form corner-sharing CoSe4S2 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Se bond lengths. Both Co–S bond lengths are 2.48 Å. Se2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U4+ atoms to form distorted edge-sharing SU4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Co2+ atom.
DOI: 10.17188/1730114
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Sr and twelve Mg atoms. There are three shorter (3.91 Å) and one longer (4.02 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.83 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to six equivalent Sr and six Mg atoms to form a mixture of face, edge, and corner-sharing MgSr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å.
DOI: 10.17188/1730115
title: Materials Data on SrYCoO4 by Materials Project

description: SrYCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.71 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.90–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Y3+, and one Co3+ atom to form distorted OSrY4Co octahedra that share corners with seventeen OSr2Y2Co2 octahedra, edges with eight OSrY4Co octahedra, and faces with four equivalent OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Y3+, and one Co3+ atom to form distorted OSr4YCo octahedra that share corners with seventeen OSr2Y2Co2 octahedra, edges with eight OSrY4Co octahedra, and faces with four equivalent OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 10–53°.
DOI: 10.17188/1730116
title: Materials Data on Te3(OF6)2 by Materials Project

description: Te3(OF4)2(F2)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydrogen fluoride hydrogen fluoride molecules and eight Te3(OF4)2 clusters. In each Te3(OF4)2 cluster, there are two inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in a trigonal pyramidal geometry to one O2- and three F1- atoms. The Te–O bond length is 2.01 Å. There are a spread of Te–F bond distances ranging from 1.86–1.95 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Te–O bond lengths are 2.00 Å. Both Te–F bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.
DOI: 10.17188/1730119
title: Materials Data on CaClO by Materials Project

description: CaOCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent O and four equivalent Cl atoms. All Ca–O bond lengths are 2.34 Å. There are one shorter (2.86 Å) and three longer (2.93 Å) Ca–Cl bond lengths. O is bonded in a trigonal planar geometry to three equivalent Ca atoms. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Ca atoms.
DOI: 10.17188/1730120
title: Materials Data on Ba3NaSbO6 by Materials Project

description: Ba3NaSbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.05 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Sb5+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaSb octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1730121
title: Materials Data on Ba2In2O5 by Materials Project

description: Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.01 Å) and four longer (2.15 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms.
DOI: 10.17188/1730122
title: Materials Data on Eu2ZnHg by Materials Project

description: Eu2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Eu–Hg bond lengths are 3.33 Å. All Eu–Zn bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1730123
title: Materials Data on CsLiZnS2 by Materials Project

description: CsLiZnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.67 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent ZnS4 tetrahedra. All Li–S bond lengths are 2.43 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Zn–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and two equivalent Zn2+ atoms.