cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187139
title: Materials Data on CaF2 by Materials Project

description: CaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to five equivalent Ca2+ atoms.
DOI: 10.17188/1187140
title: Materials Data on CeBPt2 by Materials Project

description: CePt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of corner, edge, and face-sharing CeB4Pt8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Ce–Pt bond lengths. All Ce–B bond lengths are 3.05 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.12 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Pt atoms.
DOI: 10.17188/1187141
title: Materials Data on NbSiPt by Materials Project

description: NbPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent PtSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.67–2.81 Å. Pt2+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent PtSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.42–2.53 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Pt2+ atoms.
DOI: 10.17188/1187142
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.54 Å) Ca–N bond lengths. N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted edge, corner, and face-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°.
DOI: 10.17188/1187143
title: Materials Data on NbSiRh by Materials Project

description: NbRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Nb–Rh bond distances ranging from 2.93–3.01 Å. There are three shorter (2.70 Å) and two longer (2.75 Å) Nb–Si bond lengths. Rh is bonded in a 4-coordinate geometry to six equivalent Nb and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.47 Å. Si is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Rh atoms.
DOI: 10.17188/1187144
title: Materials Data on NaPF6 by Materials Project

description: NaPF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All P–F bond lengths are 1.64 Å. F1- is bonded in a linear geometry to one Na1+ and one P5+ atom.
DOI: 10.17188/1187145
title: Materials Data on NaEr(SO4)2 by Materials Project

description: NaEr(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Er3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one S6+ atom.
DOI: 10.17188/1187146
title: Materials Data on RbAg3Se2 by Materials Project

description: RbAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.55–3.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.21 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms.
DOI: 10.17188/1187147
title: Materials Data on CeAsRh by Materials Project

description: CeRhAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded to six equivalent Rh and six equivalent As atoms to form a mixture of distorted face and edge-sharing CeAs6Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.85–3.22 Å. There are a spread of Ce–As bond distances ranging from 3.08–3.21 Å. Rh is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent As atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Rh–As bond lengths. As is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Rh atoms.
DOI: 10.17188/1187148
title: Materials Data on TiNi by Materials Project

description: NiTi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.53–2.62 Å. Ni is bonded in a 7-coordinate geometry to seven equivalent Ti atoms.
DOI: 10.17188/1187149
title: Materials Data on CsAg5Se3 by Materials Project

description: CsAg5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.82 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.98 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.
DOI: 10.17188/1187150
title: Materials Data on RbAg3Te2 by Materials Project

description: RbAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing RbTe7 pentagonal bipyramids. There are a spread of Rb–Te bond distances ranging from 3.76–3.90 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and three Te2- atoms. Both Ag–Ag bond lengths are 3.18 Å. There are two shorter (2.82 Å) and one longer (2.86 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. The Ag–Ag bond length is 2.88 Å. There are one shorter (2.78 Å) and two longer (2.98 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five Ag1+ and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.22 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four Ag1+ atoms.
DOI: 10.17188/1187151
title: Materials Data on BaLiSb by Materials Project

description: BaLiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 2.85 Å. Ba2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ba–Sb bond lengths are 3.67 Å. Sb3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Ba2+ atoms.
DOI: 10.17188/1187152
title: Materials Data on Cd2As2O7 by Materials Project

description: Cd2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CdO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom.
DOI: 10.17188/1187153
title: Materials Data on RbSb by Materials Project

description: RbSb crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.73–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.72–3.95 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Sb1- atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1187154
title: Materials Data on Cs2Ti(AgS2)2 by Materials Project

description: Cs2Ti(AgS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.62 Å) and four longer (3.84 Å) Cs–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent AgS4 tetrahedra. All Ti–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Ag–S bond lengths are 2.59 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ti4+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1187155
title: Materials Data on Cs2Ti(CuSe2)2 by Materials Project

description: Cs2Ti(CuSe2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.72 Å) and four longer (3.75 Å) Cs–Se bond lengths. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share edges with four equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+, one Ti4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1187156
title: Materials Data on SrAs by Materials Project

description: SrAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are two shorter (3.21 Å) and four longer (3.26 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are four shorter (3.16 Å) and two longer (3.20 Å) Sr–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 7-coordinate geometry to six Sr2+ and one As2- atom. The As–As bond length is 2.54 Å. In the second As2- site, As2- is bonded in a 7-coordinate geometry to six Sr2+ and one As2- atom. The As–As bond length is 2.60 Å.
DOI: 10.17188/1187157
title: Materials Data on Rb2SiF6 by Materials Project

description: Rb2SiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent SiF6 octahedra. All Rb–F bond lengths are 3.07 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Si4+ atom.
DOI: 10.17188/1187158
title: Materials Data on NdCuS2 by Materials Project

description: NdCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four equivalent NdS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent NdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.84–3.10 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent NdS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1187159
title: Materials Data on SrC2 by Materials Project

description: SrC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent C1- atoms to form distorted SrC8 hexagonal bipyramids that share corners with eight equivalent CSr4C square pyramids and edges with twelve equivalent SrC8 hexagonal bipyramids. There are a spread of Sr–C bond distances ranging from 2.77–2.98 Å. C1- is bonded to four equivalent Sr2+ and one C1- atom to form distorted CSr4C square pyramids that share corners with four equivalent SrC8 hexagonal bipyramids, corners with sixteen equivalent CSr4C square pyramids, and edges with six equivalent CSr4C square pyramids. The C–C bond length is 1.26 Å.
DOI: 10.17188/1187160
title: Materials Data on Pr2CuO4 by Materials Project

description: Pr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OPr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Cu2+ atom.
DOI: 10.17188/1187161
title: Materials Data on LiZr2(PO4)3 by Materials Project

description: LiZr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1187162
title: Materials Data on Te by Materials Project

description: Te is alpha Po structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of corner and edge-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Te–Te bond distances ranging from 3.10–3.31 Å. In the second Te site, Te is bonded to six Te atoms to form a mixture of corner and edge-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Te–Te bond lengths are 3.20 Å.
DOI: 10.17188/1187163
title: Materials Data on Ni3S4 by Materials Project

description: Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.