cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189840
title: Materials Data on Ag2PSe3 by Materials Project

description: Ag2PSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Se2- atoms. The Ag–Ag bond length is 3.10 Å. There are a spread of Ag–Se bond distances ranging from 2.70–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.16 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six Se2- atoms. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Se bond distances ranging from 2.66–3.58 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.29 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ag1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ag1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom.
DOI: 10.17188/1189841
title: Materials Data on Sr3Er2(BO3)4 by Materials Project

description: Sr3Er2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted corner-sharing ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.60 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Er3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Er3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Er3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Er3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Er3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Er3+, and one B3+ atom.
DOI: 10.17188/1189842
title: Materials Data on NdAs2 by Materials Project

description: NdAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of Nd–As bond distances ranging from 3.02–3.23 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to five equivalent Nd3+ and one As+1.50- atom to form a mixture of distorted corner and edge-sharing AsNd5As pentagonal pyramids. The As–As bond length is 2.51 Å. In the second As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two As+1.50- atoms. The As–As bond length is 2.54 Å.
DOI: 10.17188/1189843
title: Materials Data on HfSiSe by Materials Project

description: HfSiSe crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Si and five equivalent Se atoms. All Hf–Si bond lengths are 2.78 Å. There are four shorter (2.75 Å) and one longer (3.27 Å) Hf–Se bond lengths. Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.54 Å. Se is bonded in a 4-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1189844
title: Materials Data on HfSiTe by Materials Project

description: HfSiTe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one HfSiTe sheet oriented in the (0, 0, 1) direction. Hf is bonded in a 8-coordinate geometry to four equivalent Si and four equivalent Te atoms. All Hf–Si bond lengths are 2.79 Å. All Hf–Te bond lengths are 2.94 Å. Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.59 Å. Te is bonded in a 4-coordinate geometry to four equivalent Hf atoms.
DOI: 10.17188/1189845
title: Materials Data on HfGeTe by Materials Project

description: HfGeTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Te atoms. All Hf–Ge bond lengths are 2.87 Å. There are four shorter (2.98 Å) and one longer (3.20 Å) Hf–Te bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.76 Å. Te is bonded in a 5-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1189846
title: Materials Data on Nb5(CuSi)4 by Materials Project

description: Nb5Cu4Si4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.66 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.61–2.79 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six Nb+2.40+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1189847
title: Materials Data on Rb2Te by Materials Project

description: Rb2Te is Cotunnite structured and 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 five equivalent Te2- atoms to form distorted RbTe5 square pyramids that share corners with eight equivalent RbTe5 square pyramids, corners with eight equivalent RbTe4 tetrahedra, edges with six equivalent RbTe5 square pyramids, and edges with six equivalent RbTe4 tetrahedra. There are a spread of Rb–Te bond distances ranging from 3.78–4.23 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent Te2- atoms to form RbTe4 tetrahedra that share corners with eight equivalent RbTe5 square pyramids, corners with eight equivalent RbTe4 tetrahedra, edges with six equivalent RbTe5 square pyramids, and edges with two equivalent RbTe4 tetrahedra. There are a spread of Rb–Te bond distances ranging from 3.60–3.69 Å. Te2- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.
DOI: 10.17188/1189848
title: Materials Data on Nd2SeO2 by Materials Project

description: Nd2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Nd–Se bond lengths are 3.09 Å. There are one shorter (2.38 Å) and three longer (2.40 Å) Nd–O bond lengths. Se2- is bonded to six equivalent Nd3+ atoms to form distorted SeNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SeNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SeNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SeNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°.
DOI: 10.17188/1189849
title: Materials Data on Sm2SeO2 by Materials Project

description: Sm2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Sm–Se bond lengths are 3.05 Å. There are one shorter (2.35 Å) and three longer (2.36 Å) Sm–O bond lengths. Se2- is bonded to six equivalent Sm3+ atoms to form distorted SeSm6 octahedra that share corners with twelve equivalent OSm4 tetrahedra, edges with six equivalent SeSm6 octahedra, and edges with six equivalent OSm4 tetrahedra. O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with six equivalent SeSm6 octahedra, corners with six equivalent OSm4 tetrahedra, edges with three equivalent SeSm6 octahedra, and edges with three equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.
DOI: 10.17188/1189850
title: Materials Data on Gd2SeO2 by Materials Project

description: Gd2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Gd–Se bond lengths are 3.02 Å. There are one shorter (2.32 Å) and three longer (2.33 Å) Gd–O bond lengths. Se2- is bonded to six equivalent Gd3+ atoms to form distorted SeGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent SeGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent SeGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent SeGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.
DOI: 10.17188/1189851
title: Materials Data on Ho2SeO2 by Materials Project

description: Ho2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Ho–Se bond lengths are 2.97 Å. All Ho–O bond lengths are 2.28 Å. Se2- is bonded to six equivalent Ho3+ atoms to form distorted SeHo6 octahedra that share corners with twelve equivalent OHo4 tetrahedra, edges with six equivalent SeHo6 octahedra, and edges with six equivalent OHo4 tetrahedra. O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with six equivalent SeHo6 octahedra, corners with six equivalent OHo4 tetrahedra, edges with three equivalent SeHo6 octahedra, and edges with three equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°.
DOI: 10.17188/1189852
title: Materials Data on Er2SeO2 by Materials Project

description: Er2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Er–Se bond lengths are 2.96 Å. All Er–O bond lengths are 2.27 Å. Se2- is bonded to six equivalent Er3+ atoms to form distorted SeEr6 octahedra that share corners with twelve equivalent OEr4 tetrahedra, edges with six equivalent SeEr6 octahedra, and edges with six equivalent OEr4 tetrahedra. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with six equivalent SeEr6 octahedra, corners with six equivalent OEr4 tetrahedra, edges with three equivalent SeEr6 octahedra, and edges with three equivalent OEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°.
DOI: 10.17188/1189853
title: Materials Data on Yb2SeO2 by Materials Project

description: Yb2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded to three equivalent Se2- and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YbSe3O4 trigonal pyramids. All Yb–Se bond lengths are 3.32 Å. There are three shorter (2.19 Å) and one longer (2.27 Å) Yb–O bond lengths. Se2- is bonded in a 6-coordinate geometry to six equivalent Yb3+ atoms. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 trigonal pyramids.
DOI: 10.17188/1189854
title: Materials Data on Rb2ThF6 by Materials Project

description: Rb2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.81 Å) and six longer (3.03 Å) Rb–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six longer (2.47 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FRb2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Th4+ atom.
DOI: 10.17188/1189856
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.95 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–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 P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1189857
title: Materials Data on CdCu2GeS4 by Materials Project

description: Cu2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.28 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdCu2Ge tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdCu2Ge tetrahedra.
DOI: 10.17188/1189858
title: Materials Data on ZnPdF6 by Materials Project

description: PdZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Pd–F bond lengths are 1.96 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Zn2+ atom.
DOI: 10.17188/1189859
title: Materials Data on CdPdF6 by Materials Project

description: PdCdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Pd–F bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cd–F bond lengths are 2.27 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cd2+ atom.
DOI: 10.17188/1189860
title: Materials Data on Li2PdF6 by Materials Project

description: Li2PdF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent PdF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (2.07 Å) and two longer (2.08 Å) Li–F bond lengths. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Pd–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom.
DOI: 10.17188/1189861
title: Materials Data on Li2PtF6 by Materials Project

description: Li2PtF6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent PtF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PtF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. Pt4+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Pt–F bond lengths are 1.98 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pt4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pt4+ atom.
DOI: 10.17188/1189862
title: Materials Data on AlAu by Materials Project

description: AuAl is Modderite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Au–Al bond distances ranging from 2.64–2.76 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Au–Al bond distances ranging from 2.62–2.76 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six Au atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1189863
title: Materials Data on Cs2Pt3S4 by Materials Project

description: Cs2Pt3S4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–3.94 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.38 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pt2+ atoms.
DOI: 10.17188/1189864
title: Materials Data on Ti3NiS6 by Materials Project

description: Ti3NiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.