cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656257
title: Materials Data on Sm5Co19 by Materials Project

description: Sm5Co19 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.17 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.87–3.24 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Sm–Co bond distances ranging from 2.89–3.16 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Sm and six equivalent Co atoms to form CoSm6Co6 cuboctahedra that share corners with twelve equivalent CoSm5Co7 cuboctahedra, edges with six equivalent CoSm6Co6 cuboctahedra, and faces with eighteen equivalent CoSm5Co7 cuboctahedra. All Co–Co bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.41 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Sm and seven Co atoms to form distorted CoSm5Co7 cuboctahedra that share corners with seventeen CoSm6Co6 cuboctahedra, edges with eight CoSm5Co7 cuboctahedra, and faces with fourteen CoSm6Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.50 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Sm and eight Co atoms to form a mixture of corner, edge, and face-sharing CoSm4Co8 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Co–Co bond lengths.
DOI: 10.17188/1656258
title: Materials Data on Li2Mn3(SiO4)2 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: 10.17188/1656260
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.00 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1656261
title: Materials Data on Nd2Te2W2O13 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: 10.17188/1656262
title: Materials Data on Ca3FeN3 by Materials Project

description: Ca3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.63 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 15–48°.
DOI: 10.17188/1656264
title: Materials Data on Lu2Te3 by Materials Project

description: Lu2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.03 Å) and four longer (3.05 Å) Lu–Te bond lengths. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Lu–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.
DOI: 10.17188/1656265
title: Materials Data on Li5Fe(SiO4)2 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: 10.17188/1656266
title: Materials Data on CoH8C6(N3O)2 by Materials Project

description: CoC6H8(N3O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CoC6H8(N3O)2 ribbon oriented in the (0, 1, 0) direction. Co2+ is bonded to four N3- and two equivalent O2- atoms to form CoN4O2 octahedra that share corners with two equivalent CH3O tetrahedra. All Co–N bond lengths are 2.08 Å. Both Co–O bond lengths are 2.17 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CoN4O2 octahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 3-coordinate geometry to one Co2+, one C2+, and one H1+ atom.
DOI: 10.17188/1656267
title: Materials Data on GaSb 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: 10.17188/1656268
title: Materials Data on Li2Fe2(CO3)3 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: 10.17188/1656270
title: Materials Data on Cu2H4CO5 by Materials Project

description: Cu2CH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the fifth O2- site, O2- is bonded to three Cu1+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra.
DOI: 10.17188/1656271
title: Materials Data on Na2HoNb5O15 by Materials Project

description: Na2HoNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (2.93 Å) Na–O bond lengths. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share faces with two equivalent HoO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.58 Å) and eight longer (2.66 Å) Ho–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is two shorter (1.97 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of Nb–O bond distances ranging from 1.92–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1656272
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the second Si site, Si is bonded to three Mg and four Si atoms to form distorted corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1656273
title: Materials Data on Ti3(TeSe)2 by Materials Project

description: Ti3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted TiTe3Se3 octahedra that share corners with six equivalent TiTe4Se2 octahedra, edges with six equivalent TiTe3Se3 octahedra, and a faceface with one TiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are two shorter (2.87 Å) and one longer (3.01 Å) Ti–Te bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form TiTe4Se2 octahedra that share corners with twelve equivalent TiTe3Se3 octahedra, edges with two equivalent TiTe4Se2 octahedra, and faces with two equivalent TiTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. All Ti–Te bond lengths are 2.80 Å. Both Ti–Se bond lengths are 2.58 Å. Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. Se2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.
DOI: 10.17188/1656274
title: Materials Data on TiCrSi4 by Materials Project

description: TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.70 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.70 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.69 Å. In the second Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.52–2.69 Å. In the third Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.76 Å.
DOI: 10.17188/1656277
title: Materials Data on Nd6Ga3Fe11 by Materials Project

description: Nd6Ga3Fe11 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.31 Å. Both Nd–Ga bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Ga atoms. The Nd–Fe bond length is 3.12 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.34 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to eight Fe and five Ga atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Nd–Fe bond lengths. There are four shorter (3.24 Å) and one longer (3.39 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.28 Å. The Nd–Ga bond length is 3.40 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the second Fe site, Fe is bonded to three Nd, six Fe, and three equivalent Ga atoms to form distorted FeNd3Ga3Fe6 cuboctahedra that share corners with two equivalent FeNd3Ga3Fe6 cuboctahedra, edges with four equivalent FeNd2GaFe9 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded to two Nd, nine Fe, and one Ga atom to form FeNd2GaFe9 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra, edges with two equivalent FeNd3Ga3Fe6 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. The Fe–Ga bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra and faces with fourteen FeNd3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Ga bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to five Nd and seven Fe atoms to form distorted FeNd5Fe7 cuboctahedra that share corners with seven FeNd2GaFe9 cuboctahedra and faces with seventeen FeNd3Ga3Fe6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Nd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Ga atom. The Ga–Ga bond length is 2.78 Å.
DOI: 10.17188/1656278
title: Materials Data on PtN2 by Materials Project

description: PtN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt6+ is bonded to six equivalent N3- atoms to form PtN6 octahedra that share corners with twelve equivalent PtN6 octahedra and corners with six equivalent NPt3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Pt–N bond lengths are 2.11 Å. N3- is bonded to three equivalent Pt6+ and one N3- atom to form NPt3N tetrahedra that share corners with three equivalent PtN6 octahedra and corners with fifteen equivalent NPt3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.41 Å.
DOI: 10.17188/1656279
title: Materials Data on Ba2MgMo4(Se2O11)2 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: 10.17188/1656280
title: Materials Data on FeSe by Materials Project

description: FeSe is Millerite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five equivalent Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.40–2.54 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Fe2+ atoms.
DOI: 10.17188/1656281
title: Materials Data on Li3V2(NiO4)2 by Materials Project

description: LiVO2(LiNiO2)2VO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one vanadium;dihydrate molecule; one LiVO2 ribbon oriented in the (1, 1, 1) direction; and two LiNiO2 sheets oriented in the (0, -1, 1) direction. In the LiVO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.68 Å. V+4.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.35 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In each LiNiO2 sheet, Li1+ is bonded in a linear geometry to two O2- atoms. Both Li–O bond lengths are 1.52 Å. Ni2+ is bonded in a linear geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.51–6.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1656282
title: Materials Data on CeSiOs2C by Materials Project

description: CeOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Ce–C bond lengths are 2.73 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.50 Å) and two longer (2.51 Å) Os–Si bond lengths. The Os–C bond length is 1.89 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Ce3+ and two equivalent Os+1.50- atoms to form a mixture of corner and edge-sharing CCe4Os2 octahedra. The corner-sharing octahedral tilt angles are 25°.