cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744288
title: Materials Data on ZrTiCo4 by Materials Project

description: ZrTiCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Co atoms. All Zr–Ti bond lengths are 2.94 Å. All Zr–Co bond lengths are 2.81 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms. All Ti–Co bond lengths are 2.81 Å. Co is bonded to three equivalent Zr, three equivalent Ti, and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoZr3Ti3Co6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Co–Co bond lengths.
DOI: 10.17188/1744289
title: Materials Data on RbBi4Se7 by Materials Project

description: RbBi4Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.80 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ 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 2–5°. There are a spread of Bi–Se bond distances ranging from 2.87–3.06 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.77–3.18 Å. In the third Bi+3.25+ site, Bi+3.25+ 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 5–6°. There are a spread of Bi–Se bond distances ranging from 2.81–3.16 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+3.25+ and one Se2- atom. The Se–Se bond length is 2.39 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.25+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi+3.25+ atoms to form a mixture of corner and edge-sharing SeRb2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi+3.25+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi+3.25+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, edges with four equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids.
DOI: 10.17188/1744290
title: Materials Data on LiV(CO3)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: 10.17188/1744291
title: Materials Data on DyGePd by Materials Project

description: DyPdGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.04 Å) Dy–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.55 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1744293
title: Materials Data on VO2 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: 10.17188/1744294
title: Materials Data on Gd(BOs)2 by Materials Project

description: Gd(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Gd–Os bond lengths are 3.02 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms.
DOI: 10.17188/1744295
title: Materials Data on Li2MnO2F 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: 10.17188/1744296
title: Materials Data on Y5Sb3F by Materials Project

description: Y5Sb3F crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to five equivalent Sb and two equivalent F atoms. There are a spread of Y–Sb bond distances ranging from 3.06–3.34 Å. Both Y–F bond lengths are 2.81 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Y–Sb bond lengths are 3.21 Å. Sb is bonded in a 9-coordinate geometry to nine Y atoms. F is bonded to six equivalent Y atoms to form face-sharing FY6 octahedra.
DOI: 10.17188/1744297
title: Materials Data on Ca3Lu2(GeO4)3 by Materials Project

description: Ca3Lu2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Ca–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Lu3+, and one Ge4+ atom.
DOI: 10.17188/1744299
title: Materials Data on Sr4LaMn5O13 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: 10.17188/1744300
title: Materials Data on Dy3BWO9 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: 10.17188/1744302
title: Materials Data on Er2CuNi by Materials Project

description: Er2NiCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent Cu atoms. All Er–Ni bond lengths are 2.93 Å. There are two shorter (2.81 Å) and one longer (2.92 Å) Er–Cu bond lengths. In the second Er site, Er is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent Cu atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Er–Ni bond lengths. All Er–Cu bond lengths are 2.93 Å. Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.61 Å. Cu is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms.
DOI: 10.17188/1744303
title: Materials Data on CaCd2In by Materials Project

description: CaCd2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaCd2In ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.24 Å. Cd is bonded in a linear geometry to one Ca and one In atom. The Cd–In bond length is 2.94 Å. In is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1744304
title: Materials Data on S by Materials Project

description: S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both S–S bond lengths are 2.09 Å.
DOI: 10.17188/1744305
title: Materials Data on Nd2Sb4Ir3 by Materials Project

description: Nd2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Nd–Sb bond distances ranging from 3.34–3.90 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.29–3.62 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.85 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.74 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Nd, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.03 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.60–2.69 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Nd and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Nd and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Nd and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and four Ir atoms.
DOI: 10.17188/1744306
title: Materials Data on Y2FeSbO7 by Materials Project

description: Y2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.53 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with fourteen OY2Fe2 tetrahedra and edges with five OY2FeSb tetrahedra. In the third O2- site, O2- is bonded to two Y3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2FeSb tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1744307
title: Materials Data on SiGeN2 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: 10.17188/1744308
title: Materials Data on TlSn3 by Materials Project

description: TlSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing TlSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. There are two shorter (3.24 Å) and six longer (3.49 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. All Sn–Sn bond lengths are 3.49 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. Both Sn–Sn bond lengths are 3.49 Å.
DOI: 10.17188/1744309
title: Materials Data on Tb(BRh)4 by Materials Project

description: Tb(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Tb–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.15 Å) Tb–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Tb and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1744310
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1744311
title: Materials Data on LiVN 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: 10.17188/1744312
title: Materials Data on HfVP by Materials Project

description: HfVP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.64–2.81 Å. V is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of V–P bond distances ranging from 2.43–2.54 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent V atoms.
DOI: 10.17188/1744313
title: Materials Data on BaBr2O by Materials Project

description: BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Ba–O bond lengths are 2.72 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.44 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Br atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) O–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Br site, Br is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom.
DOI: 10.17188/1744314
title: Materials Data on CuH8S3O10 by Materials Project

description: CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are eight 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 O2- atom. The H–O bond length is 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.
DOI: 10.17188/1744316
title: Materials Data on Li2VF4 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: 10.17188/1744317
title: Materials Data on Zr2CuRe by Materials Project

description: Zr2ReCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2ReCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Cu atom. The Zr–Re bond length is 2.31 Å. The Zr–Cu bond length is 2.67 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.