cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207478
title: Materials Data on Sm5CuSe8 by Materials Project

description: Sm5CuSe8 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.89–3.33 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.91 Å) and four longer (3.20 Å) Sm–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.76 Å) and four longer (3.33 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ and one Cu1+ atom.
DOI: 10.17188/1207479
title: Materials Data on La2Au5F21 by Materials Project

description: La2Au5F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.31–2.60 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Au3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1207480
title: Materials Data on Cd(InSe2)2 by Materials Project

description: CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Cd–Se bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.68 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.66 Å) and four longer (2.88 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three In3+ atoms to form a mixture of edge and corner-sharing SeCd2In3 square pyramids. In the second Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms. The Se–Cd bond length is 2.88 Å. In the third Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms.
DOI: 10.17188/1207481
title: Materials Data on Rb2ZnI3 by Materials Project

description: Rb2ZnI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to one Zn and six I atoms to form a mixture of distorted edge and corner-sharing RbZnI6 pentagonal bipyramids. The Rb–Zn bond length is 3.84 Å. There are a spread of Rb–I bond distances ranging from 3.68–3.97 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Rb–I bond distances ranging from 3.64–3.75 Å. Zn is bonded in a 3-coordinate geometry to one Rb and three I atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Zn–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to three Rb and one Zn atom. In the second I site, I is bonded in a 5-coordinate geometry to four Rb and one Zn atom.
DOI: 10.17188/1207482
title: Materials Data on YOF by Materials Project

description: YOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.36 Å. All Y–F bond lengths are 2.36 Å. O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent FY4 tetrahedra, corners with twelve equivalent OY4 tetrahedra, and edges with six equivalent FY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form FY4 tetrahedra that share corners with four equivalent OY4 tetrahedra, corners with twelve equivalent FY4 tetrahedra, and edges with six equivalent OY4 tetrahedra.
DOI: 10.17188/1207483
title: Materials Data on Th3As4 by Materials Project

description: Th3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing ThAs8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.12 Å) Th–As bond lengths. As3- is bonded to six equivalent Th4+ atoms to form a mixture of distorted face, edge, and corner-sharing AsTh6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1207484
title: Materials Data on Li2PS3 by Materials Project

description: Li2PS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–S bond distances ranging from 2.59–2.65 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom.
DOI: 10.17188/1207485
title: Materials Data on K2PtF6 by Materials Project

description: K2PtF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent PtF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of K–F bond distances ranging from 2.91–2.98 Å. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Pt–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pt4+ atom.
DOI: 10.17188/1207486
title: Materials Data on Ta2TlO6 by Materials Project

description: Ta2TlO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. Tl3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.50+ and one Tl3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.50+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1207487
title: Materials Data on SrCO3 by Materials Project

description: SrCO3 crystallizes in the orthorhombic Pnma 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 2.59–2.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one C4+ atom.
DOI: 10.17188/1207488
title: Materials Data on RbNO3 by Materials Project

description: RbNO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 77°. All Rb–O bond lengths are 2.92 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1207490
title: Materials Data on NaCN by Materials Project

description: NaCN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted L-shaped geometry to four equivalent N3- atoms. There are two shorter (2.53 Å) and two longer (2.91 Å) Na–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1207491
title: Materials Data on Ag2O by Materials Project

description: Ag2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.17 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.12 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.19 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.95 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.17 Å) and one longer (2.50 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ag1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ag1+ atoms.
DOI: 10.17188/1207493
title: Materials Data on Sr(PrS2)2 by Materials Project

description: Sr(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.16 Å) Sr–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded to two equivalent Sr2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SSr2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1207494
title: Materials Data on Na3(WO3)4 by Materials Project

description: Na3(WO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.66–2.88 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There is four shorter (1.97 Å) and two longer (1.98 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms.
DOI: 10.17188/1207495
title: Materials Data on Ce(SiPd)2 by Materials Project

description: CePd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.19 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1207496
title: Materials Data on KFeS2 by Materials Project

description: KFeS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight equivalent S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with six equivalent FeS4 tetrahedra, edges with six equivalent KS8 hexagonal bipyramids, edges with five equivalent FeS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.37–3.45 Å. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with six equivalent KS8 hexagonal bipyramids, edges with five equivalent KS8 hexagonal bipyramids, and edges with two equivalent FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1207497
title: Materials Data on BaAl2O4 by Materials Project

description: BaAl2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.92 Å) and three longer (3.04 Å) Ba–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207498
title: Materials Data on LiTiO2 by Materials Project

description: LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Ti–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207500
title: Materials Data on CdSnAs2 by Materials Project

description: CdSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Cd–As bond lengths are 2.69 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing AsCd2Sn2 tetrahedra.
DOI: 10.17188/1207501
title: Materials Data on Sm(BiTe2)2 by Materials Project

description: Sm(BiTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Te2- atoms to form distorted edge-sharing SmTe8 hexagonal bipyramids. There are four shorter (3.19 Å) and four longer (3.47 Å) Sm–Te bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.17–3.30 Å. Te2- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1207502
title: Materials Data on Rb2Te by Materials Project

description: Rb2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent Te2- atoms to form RbTe6 octahedra that share corners with twelve equivalent RbTe6 octahedra, corners with twelve equivalent RbTe5 trigonal bipyramids, edges with six equivalent RbTe6 octahedra, faces with two equivalent RbTe6 octahedra, and faces with six equivalent RbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Rb–Te bond distances ranging from 4.08–4.10 Å. In the second Rb1+ site, Rb1+ is bonded to five equivalent Te2- atoms to form RbTe5 trigonal bipyramids that share corners with twelve equivalent RbTe6 octahedra, corners with eight equivalent RbTe5 trigonal bipyramids, edges with six equivalent RbTe5 trigonal bipyramids, and faces with six equivalent RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Rb–Te bond distances ranging from 3.54–4.09 Å. Te2- is bonded in a 11-coordinate geometry to eleven Rb1+ atoms.
DOI: 10.17188/1207503
title: Materials Data on NiAsS by Materials Project

description: NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form NiAs3S3 octahedra that share corners with twelve equivalent NiAs3S3 octahedra, corners with three equivalent AsNi3S tetrahedra, and corners with three equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–As bond lengths are 2.41 Å. All Ni–S bond lengths are 2.34 Å. As1- is bonded to three equivalent Ni3+ and one S2- atom to form AsNi3S tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent AsNi3S tetrahedra, and corners with nine equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Ni3+ and one As1- atom to form SNi3As tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent SNi3As tetrahedra, and corners with nine equivalent AsNi3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.