cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653361
title: Materials Data on NbSiRu2 by Materials Project

description: NbRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRu2Si ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.19 Å. Ru is bonded in a linear geometry to one Nb and one Si atom. The Ru–Si bond length is 2.29 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1653362
title: Materials Data on MoW(SeS)2 by Materials Project

description: WSe2MoSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are three shorter (2.43 Å) and three longer (2.44 Å) Mo–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) Mo–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1653363
title: Materials Data on P3N6O7 by Materials Project

description: P3N3O5N2ONO crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two hydroxylamine, o-amino- molecules; two nitroxyl molecules; and two P3N3O5 ribbons oriented in the (1, 0, 0) direction. In each P3N3O5 ribbon, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to two N+0.17- and one O2- atom. There is one shorter (1.54 Å) and one longer (1.65 Å) P–N bond length. The P–O bond length is 1.46 Å. In the second P5+ site, P5+ is bonded to two N+0.17- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.78 Å) P–N bond length. There is one shorter (1.49 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+0.17- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.65 Å) P–N bond length. There is one shorter (1.48 Å) and one longer (1.69 Å) P–O bond length. There are three inequivalent N+0.17- sites. In the first N+0.17- site, N+0.17- is bonded in a trigonal planar geometry to two P5+ and one O2- atom. The N–O bond length is 1.41 Å. In the second N+0.17- site, N+0.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+0.17- site, N+0.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+0.17- atom.
DOI: 10.17188/1653364
title: Materials Data on SbC2SCl3O by Materials Project

description: C2SOSbCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight antimony trichloride molecules and eight C2SO clusters. In each C2SO cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one C4+ atom. The C–C bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a distorted bent 150 degrees geometry to one C4+ and one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1653365
title: Materials Data on MnH(CO)5 by Materials Project

description: HMn(CO)5 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HMn(CO)5 clusters. Mn2+ is bonded in an octahedral geometry to five C+1.40+ and one H1+ atom. There are a spread of Mn–C bond distances ranging from 1.84–1.86 Å. The Mn–H bond length is 1.59 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a single-bond geometry to one Mn2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.
DOI: 10.17188/1653366
title: Materials Data on TaTi by Materials Project

description: TiTa is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ti–Ti bond lengths are 2.83 Å. All Ti–Ta bond lengths are 2.85 Å. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.83 Å.
DOI: 10.17188/1653367
title: Materials Data on Gd3Sb4Au3 by Materials Project

description: Gd3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Gd–Au bond lengths are 3.06 Å. There are four shorter (3.43 Å) and four longer (3.50 Å) Gd–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Gd3+ and three equivalent Au1- atoms.
DOI: 10.17188/1653368
title: Materials Data on LiCr2O4 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: 10.17188/1653369
title: Materials Data on CaH6C6(ClO4)2 by Materials Project

description: CaC4H4O7(CCl)2H2O crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight chloromethane molecules, four water molecules, and two CaC4H4O7 clusters. In each CaC4H4O7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two 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 0.99 Å. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom.
DOI: 10.17188/1653370
title: Materials Data on Ti2CoRh by Materials Project

description: Ti2RhCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RhCo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Rh and one Co atom. The Ti–Rh bond length is 2.25 Å. The Ti–Co bond length is 2.15 Å. Rh is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1653371
title: Materials Data on Y6Al43W4 by Materials Project

description: Y6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one W, and fifteen Al atoms. The Y–Y bond length is 3.44 Å. The Y–W bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Y and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Y, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and two equivalent Al atoms.
DOI: 10.17188/1653372
title: Materials Data on Sc2Co3N4 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: 10.17188/1653373
title: Materials Data on Sm5Pb4 by Materials Project

description: Sm5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing SmPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Sm–Pb bond distances ranging from 3.18–3.37 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.23–3.98 Å. In the third Sm site, Sm is bonded to six Pb atoms to form a mixture of corner and face-sharing SmPb6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sm–Pb bond distances ranging from 3.21–3.34 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Sm atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1653375
title: Materials Data on Sc57Pt13 by Materials Project

description: Sc57Pt13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Pt atoms. Both Sc–Pt bond lengths are 2.98 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Sc–Pt bond distances ranging from 3.00–3.47 Å. In the third Sc site, Sc is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. Both Sc–Pt bond lengths are 2.67 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Pt atoms. There are two shorter (2.86 Å) and one longer (2.88 Å) Sc–Pt bond lengths. In the fifth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Pt atoms. Both Sc–Pt bond lengths are 2.93 Å. In the sixth Sc site, Sc is bonded in a distorted single-bond geometry to three Pt atoms. There are one shorter (2.63 Å) and two longer (3.33 Å) Sc–Pt bond lengths. In the seventh Sc site, Sc is bonded in a distorted linear geometry to two Pt atoms. There are one shorter (2.67 Å) and one longer (2.96 Å) Sc–Pt bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Pt atoms. There are one shorter (2.92 Å) and one longer (3.09 Å) Sc–Pt bond lengths. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Pt atoms. There are one shorter (2.65 Å) and one longer (2.99 Å) Sc–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Pt site, Pt is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Pt site, Pt is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1653376
title: Materials Data on Ce(Fe5Re)2 by Materials Project

description: Ce(ReFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Re and eighteen Fe atoms. Both Ce–Re bond lengths are 3.12 Å. There are a spread of Ce–Fe bond distances ranging from 3.00–3.27 Å. Re is bonded in a 10-coordinate geometry to one Ce, one Re, and twelve Fe atoms. The Re–Re bond length is 2.47 Å. There are a spread of Re–Fe bond distances ranging from 2.59–2.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Re, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Re, and eight Fe atoms. There are four shorter (2.44 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Ce, two equivalent Re, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2Fe8Re2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce, four equivalent Re, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å.
DOI: 10.17188/1653377
title: Materials Data on Mg14BMo by Materials Project

description: Mg14MoB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent MoMg10B2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Mo atoms. Both Mg–Mg bond lengths are 2.99 Å. There are one shorter (3.02 Å) and one longer (3.16 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MoMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg, one Mo, and one B atom. There are one shorter (2.99 Å) and one longer (3.19 Å) Mg–Mg bond lengths. The Mg–Mo bond length is 2.89 Å. The Mg–B bond length is 2.86 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Mo atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Mo bond length is 2.97 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.94 Å. Mo is bonded to ten Mg and two equivalent B atoms to form distorted MoMg10B2 cuboctahedra that share corners with six equivalent MoMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Mo–B bond lengths are 3.05 Å. B is bonded in a 12-coordinate geometry to six Mg and two equivalent Mo atoms.
DOI: 10.17188/1653378
title: Materials Data on BaLiTi2Bi2O 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: 10.17188/1653379
title: Materials Data on SmTl(WO4)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: 10.17188/1653380
title: Materials Data on Ca4Mn4O11 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: 10.17188/1653381
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the second 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 2.75–3.02 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 2.84–3.16 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.24 Å. In the fifth 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 2.65–2.79 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.19 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. In the eighth 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 2.75–3.05 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.52 Å) and one longer (2.62 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to nine Mg and two Si atoms. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.