cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308109
title: Materials Data on Rb2Li2GeO4 by Materials Project

description: Rb2Li2GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.37 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent GeO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Rb1+, two Li1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Li1+, and one Ge4+ atom.
DOI: 10.17188/1308110
title: Materials Data on NaLiS by Materials Project

description: NaLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are one shorter (2.83 Å) and four longer (2.99 Å) Na–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1308111
title: Materials Data on RbNaO by Materials Project

description: RbNaO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are one shorter (2.98 Å) and four longer (3.11 Å) Rb–O bond lengths. Na1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.44 Å. O2- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1308112
title: Materials Data on KF by Materials Project

description: KF is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.82 Å. F1- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1308113
title: Materials Data on CsF by Materials Project

description: CsF is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.21 Å. F1- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
DOI: 10.17188/1308114
title: Materials Data on SrAsPt by Materials Project

description: SrPtAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to six equivalent Pt and six equivalent As atoms to form a mixture of edge and face-sharing SrAs6Pt6 cuboctahedra. All Sr–Pt bond lengths are 3.37 Å. All Sr–As bond lengths are 3.37 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent As atoms. All Pt–As bond lengths are 2.48 Å. As is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Pt atoms.
DOI: 10.17188/1308115
title: Materials Data on BaAsPt by Materials Project

description: BaPtAs crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to four equivalent Pt and four equivalent As atoms. There are one shorter (3.48 Å) and three longer (3.60 Å) Ba–Pt bond lengths. There are one shorter (3.33 Å) and three longer (3.37 Å) Ba–As bond lengths. Pt is bonded in a 4-coordinate geometry to four equivalent Ba and three equivalent As atoms. All Pt–As bond lengths are 2.47 Å. As is bonded in a 7-coordinate geometry to four equivalent Ba and three equivalent Pt atoms.
DOI: 10.17188/1308116
title: Materials Data on CdSO4 by Materials Project

description: CdSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.27 Å) and four longer (2.37 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom.
DOI: 10.17188/1308117
title: Materials Data on Hf2Al3 by Materials Project

description: Hf2Al3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Hf–Al bond distances ranging from 2.84–3.17 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Al atoms. There are two shorter (2.66 Å) and two longer (2.70 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six equivalent Hf and four Al atoms. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1308118
title: Materials Data on Hf3Al2 by Materials Project

description: Hf3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.80 Å) and four longer (2.91 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Hf–Al bond lengths are 3.03 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.75 Å) and four longer (2.91 Å) Hf–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Hf and two equivalent Al atoms. There are one shorter (2.60 Å) and one longer (2.89 Å) Al–Al bond lengths.
DOI: 10.17188/1308119
title: Materials Data on SmNiGe3 by Materials Project

description: SmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.25 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1308120
title: Materials Data on YNiGe3 by Materials Project

description: YNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Y–Ni bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.36 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1308121
title: Materials Data on Sr(SbPd)2 by Materials Project

description: Sr(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.56 Å) and four longer (3.66 Å) Sr–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Pd2+ atoms.
DOI: 10.17188/1308122
title: Materials Data on Li8IrO6 by Materials Project

description: Li8IrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.34 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one IrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ir–O bond lengths are 2.08 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ir4+ atom.
DOI: 10.17188/1308123
title: Materials Data on NaPrO2 by Materials Project

description: NaPrO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.43 Å. Pr3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.43 Å) and two longer (2.45 Å) Pr–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Pr3 square pyramids.
DOI: 10.17188/1308124
title: Materials Data on ErCoC by Materials Project

description: ErCoC crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Er3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing ErC4 tetrahedra. All Er–C bond lengths are 2.48 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Er3+ and two equivalent Co1+ atoms to form a mixture of corner and edge-sharing CEr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1308125
title: Materials Data on Tl4SiS4 by Materials Project

description: Tl4SiS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.65 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.83 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom.
DOI: 10.17188/1308126
title: Materials Data on LiPrGe by Materials Project

description: LiPrGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.90 Å) Li–Ge bond lengths. Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.08 Å) and four longer (3.12 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Pr atoms.
DOI: 10.17188/1308127
title: Materials Data on LiYbGe by Materials Project

description: LiYbGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) Li–Ge bond lengths. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.08 Å) Yb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Yb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Yb atoms.
DOI: 10.17188/1308128
title: Materials Data on K2SO3 by Materials Project

description: K2SO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (3.06 Å) and three longer (3.24 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form face-sharing KO6 octahedra. All K–O bond lengths are 2.65 Å. In the third K1+ site, K1+ is bonded to six equivalent O2- atoms to form face-sharing KO6 octahedra. All K–O bond lengths are 2.81 Å. S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.54 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one S4+ atom.
DOI: 10.17188/1308130
title: Materials Data on CaSbPt by Materials Project

description: CaPtSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Sb atoms. There are a spread of Ca–Pt bond distances ranging from 3.14–3.44 Å. There are a spread of Ca–Sb bond distances ranging from 3.21–3.39 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Sb atoms. There are a spread of Pt–Sb bond distances ranging from 2.71–2.84 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Pt atoms.
DOI: 10.17188/1308131
title: Materials Data on LiGe by Materials Project

description: Ge(Li) crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four Li and eight Ge atoms. All Li–Li bond lengths are 2.87 Å. There are four shorter (2.72 Å) and four longer (2.88 Å) Li–Ge bond lengths. In the second Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six equivalent LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the third Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fourth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fifth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Li and four Ge atoms to form distorted GeLi8Ge4 cuboctahedra that share corners with four equivalent GeLi8Ge4 cuboctahedra, edges with sixteen LiLi4Ge8 cuboctahedra, faces with four LiLi4Ge8 cuboctahedra, and faces with four equivalent GeLi8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.86 Å. Both Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.72 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms.
DOI: 10.17188/1308132
title: Materials Data on NiS2 by Materials Project

description: NiS2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ni–S bond lengths are 2.47 Å. S2- is bonded to four equivalent Ni4+ atoms to form a mixture of edge and corner-sharing SNi4 tetrahedra.
DOI: 10.17188/1308133
title: Materials Data on FeS by Materials Project

description: FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.
DOI: 10.17188/1308134
title: Materials Data on NiS2 by Materials Project

description: NiS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.34 Å) and four longer (2.37 Å) Ni–S bond lengths. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. The S–S bond length is 2.09 Å.
DOI: 10.17188/1308135
title: Materials Data on VS2 by Materials Project

description: VS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one VS2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.