cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274113
title: Materials Data on CdSO4 by Materials Project

description: CdSO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom.
DOI: 10.17188/1274114
title: Materials Data on Lu2Fe14C by Materials Project

description: Lu2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Lu–Fe bond distances ranging from 2.98–3.34 Å. The Lu–C bond length is 2.81 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.93–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.74 Å. In the second Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.71–2.77 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two Lu, seven Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.97 Å. In the fifth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted corner and face-sharing FeLu4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Lu, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.01 Å. C is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.
DOI: 10.17188/1274115
title: Materials Data on ZnNi by Materials Project

description: NiZn is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni is bonded to four equivalent Zn atoms to form corner-sharing NiZn4 tetrahedra. All Ni–Zn bond lengths are 2.31 Å. Zn is bonded to four equivalent Ni atoms to form corner-sharing ZnNi4 tetrahedra.
DOI: 10.17188/1274116
title: Materials Data on Na2Mn(PO3)5 (SG:11) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1274117
title: Materials Data on U3Ni3Sn4 by Materials Project

description: U3Ni3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Sn atoms. All U–Ni bond lengths are 2.86 Å. There are four shorter (3.22 Å) and four longer (3.24 Å) U–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.62 Å. Sn is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ni atoms.
DOI: 10.17188/1274118
title: Materials Data on P3N5 by Materials Project

description: P3N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.57 Å) and two longer (1.68 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1274119
title: Materials Data on Lu4B3C4 by Materials Project

description: Lu4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.45–2.67 Å. In the second Lu3+ site, Lu3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.22–2.49 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the second B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second C+3.75- site, C+3.75- is bonded to five Lu3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CLu5B octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1274120
title: Materials Data on Pr(NiSn)2 (SG:139) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1274121
title: Materials Data on CdHg6(As2Br3)2 by Materials Project

description: Hg6Cd(As2Br3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded to two As2- and four equivalent Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight equivalent HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdBr6 octahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 14–88°. There are one shorter (2.60 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.11–3.36 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share edges with twelve equivalent HgAs2Br4 octahedra. All Cd–Br bond lengths are 2.84 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra, corners with six equivalent BrCdHg4 square pyramids, corners with three equivalent AsHg3As tetrahedra, and edges with three equivalent BrCdHg4 square pyramids. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.46 Å. In the second As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra, corners with six equivalent BrCdHg4 square pyramids, corners with three equivalent AsHg3As tetrahedra, and edges with three equivalent BrCdHg4 square pyramids. The corner-sharing octahedral tilt angles are 73°. Br1- is bonded to four equivalent Hg2+ and one Cd2+ atom to form distorted BrCdHg4 square pyramids that share corners with nine equivalent BrCdHg4 square pyramids, corners with four AsHg3As tetrahedra, edges with four equivalent BrCdHg4 square pyramids, and edges with two AsHg3As tetrahedra.
DOI: 10.17188/1274122
title: Materials Data on SmHgPd by Materials Project

description: SmPdHg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Hg atoms. There are four shorter (3.08 Å) and one longer (3.12 Å) Sm–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Sm–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Hg atoms. All Pd–Hg bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Hg atoms. All Pd–Hg bond lengths are 2.90 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd atoms.
DOI: 10.17188/1274123
title: Materials Data on CsAuSe3 by Materials Project

description: CsAuSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.04 Å. Au5+ is bonded in a distorted linear geometry to two equivalent Se2- atoms. Both Au–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+, one Au5+, and one Se2- atom. The Se–Se bond length is 2.43 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Se2- atoms.
DOI: 10.17188/1274124
title: Materials Data on TeI4 by Materials Project

description: TeI4 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four TeI4 clusters. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Te4+ atoms.
DOI: 10.17188/1274125
title: Materials Data on La3MnBi5 by Materials Project

description: La3MnBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.68 Å. Mn is bonded to six equivalent Bi atoms to form face-sharing MnBi6 octahedra. All Mn–Bi bond lengths are 2.96 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.23 Å. In the second Bi site, Bi is bonded to five equivalent La and two equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing BiLa5Mn2 pentagonal bipyramids.
DOI: 10.17188/1274126
title: Materials Data on Nd23Cd4Rh7 by Materials Project

description: Nd23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.87 Å) and two longer (3.62 Å) Nd–Rh bond lengths. The Nd–Cd bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.47 Å) and one longer (3.62 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.40 Å. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.66 Å. In the fourth Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Rh bond lengths. There are two shorter (3.53 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the sixth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Nd–Rh bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Nd–Rh bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.92 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Nd–Rh bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.53 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra.
DOI: 10.17188/1274127
title: Materials Data on TlBi(PSe3)2 by Materials Project

description: TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–4.09 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–4.08 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.20 Å. In the second Bi1+ site, Bi1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi1+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom.
DOI: 10.17188/1274130
title: Materials Data on Ti4P3 by Materials Project

description: Ti4P3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ti+2.25+ is bonded to six equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing TiP6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are three shorter (2.46 Å) and three longer (2.68 Å) Ti–P bond lengths. P3- is bonded in a 8-coordinate geometry to eight equivalent Ti+2.25+ atoms.
DOI: 10.17188/1274132
title: Materials Data on B4Rh5 by Materials Project

description: Rh5B4 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Rh5B4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six B atoms. There are three shorter (2.17 Å) and three longer (2.31 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent B atoms. All Rh–B bond lengths are 2.08 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent B atoms. All Rh–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one B atom. The B–B bond length is 2.27 Å. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two B atoms. The B–B bond length is 2.21 Å.
DOI: 10.17188/1274133
title: Materials Data on ZrAlPt by Materials Project

description: ZrPtAl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are a spread of Zr–Pt bond distances ranging from 2.82–2.89 Å. There are a spread of Zr–Al bond distances ranging from 3.04–3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Pt–Al bond lengths are 2.70 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Pt–Al bond lengths are 2.60 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Pt atoms.
DOI: 10.17188/1274134
title: Materials Data on CsBi3Se5 by Materials Project

description: CsBi3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.95 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Se bond distances ranging from 2.81–3.17 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.92–2.99 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs2Bi3 square pyramids, a cornercorner with one SeCsBi4 trigonal bipyramid, edges with four equivalent SeBi6 octahedra, edges with three equivalent SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with three equivalent SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with three equivalent SeCsBi4 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1274135
title: Materials Data on Al13Os4 by Materials Project

description: Al13Os4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.72 Å. In the second Os site, Os is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Os–Al bond distances ranging from 2.48–2.87 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.63 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.94 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to four Os and seven Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Os atoms.
DOI: 10.17188/1274136
title: Materials Data on InSiTe3 by Materials Project

description: InSiTe3 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one InSiTe3 sheet oriented in the (0, 0, 1) direction. In2+ is bonded to six equivalent Te2- atoms to form edge-sharing InTe6 octahedra. All In–Te bond lengths are 3.06 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Si–Te bond lengths are 2.53 Å. Te2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Si4+ atom.
DOI: 10.17188/1274137
title: Materials Data on FeCN2 by Materials Project

description: FeNCN crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent N3- atoms to form edge-sharing FeN6 octahedra. All Fe–N bond lengths are 2.18 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one C4+ atom.