cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749389
title: Materials Data on Mg4FeO5 by Materials Project

description: Mg4FeO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1749391
title: Materials Data on TmZnPd by Materials Project

description: TmPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.91 Å) and one longer (2.96 Å) Tm–Pd bond lengths. There are two shorter (3.11 Å) and four longer (3.21 Å) Tm–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.76 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Tm and four Pd atoms.
DOI: 10.17188/1749392
title: Materials Data on NbP4Se3Cl5 by Materials Project

description: NbCl5P4Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight niobium(v) chloride molecules and eight tetraphosphorous triselenide molecules.
DOI: 10.17188/1749393
title: Materials Data on OsSeS3Cl4 by Materials Project

description: OsSeS3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.24–2.29 Å. There are a spread of Os–Cl bond distances ranging from 2.40–2.44 Å. In the second Os6+ site, Os6+ is bonded to three S2- and two Cl1- atoms to form edge-sharing OsS3Cl2 square pyramids. There are one shorter (2.24 Å) and two longer (2.27 Å) Os–S bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Os–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.84 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Se–S bond distances ranging from 2.24–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Se4+, one S2-, and four Cl1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–Cl bond distances ranging from 3.41–3.80 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Se4+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Os6+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Os6+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one S2- atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+, one Se4+, and one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1749394
title: Materials Data on MnRe(PbO3)2 by Materials Project

description: Pb2MnReO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Re–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.13 Å) and four longer (2.20 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and three Pb2+ atoms.
DOI: 10.17188/1749395
title: Materials Data on LiNi2(PO4)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: 10.17188/1749396
title: Materials Data on RbPr(MoO4)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: 10.17188/1749397
title: Materials Data on Be3Al2Si6HO18 by Materials Project

description: (Be3Al2Si6O18)2H2 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional and consists of two hydrogen molecules and one Be3Al2Si6O18 framework. In the Be3Al2Si6O18 framework, Be is bonded to four equivalent O atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.67 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent BeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.61 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1749398
title: Materials Data on MnAgO2 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: 10.17188/1749399
title: Materials Data on Cr3O7 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: 10.17188/1749400
title: Materials Data on CrB by Materials Project

description: CrB is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.28 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Cr3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å.
DOI: 10.17188/1749401
title: Materials Data on CrHO2 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: 10.17188/1749402
title: Materials Data on Li8Cr3SbO12 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: 10.17188/1749403
title: Materials Data on Li4Co3Ni3(TeO8)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: 10.17188/1749404
title: Materials Data on K2Zn2(MoO4)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: 10.17188/1749405
title: Materials Data on Gd2Co17 by Materials Project

description: Gd2Co17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.95–3.27 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Gd–Co bond distances ranging from 2.89–3.14 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Gd and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.66 Å. In the second Co site, Co is bonded to two equivalent Gd and ten Co atoms to form a mixture of corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.41 Å. In the third Co site, Co is bonded to two equivalent Gd and ten Co atoms to form a mixture of corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.56 Å. In the fifth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.56 Å. In the sixth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Gd and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd3Co9 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the eighth Co site, Co is bonded to three Gd and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd3Co9 cuboctahedra.
DOI: 10.17188/1749407
title: Materials Data on CePr4O10 by Materials Project

description: Pr4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.49 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCePr3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form OPr4 tetrahedra that share corners with sixteen equivalent OCePr3 tetrahedra and edges with six OPr4 tetrahedra.
DOI: 10.17188/1749408
title: Materials Data on Ce3Gd by Materials Project

description: GdCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Ce atoms to form GdCe12 cuboctahedra that share corners with twelve equivalent GdCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Gd4 cuboctahedra, faces with six equivalent GdCe12 cuboctahedra, and faces with twelve equivalent CeCe8Gd4 cuboctahedra. All Gd–Ce bond lengths are 3.42 Å. Ce is bonded to four equivalent Gd and eight equivalent Ce atoms to form CeCe8Gd4 cuboctahedra that share corners with twelve equivalent CeCe8Gd4 cuboctahedra, edges with eight equivalent GdCe12 cuboctahedra, edges with sixteen equivalent CeCe8Gd4 cuboctahedra, faces with four equivalent GdCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Gd4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å.
DOI: 10.17188/1749409
title: Materials Data on Ba2Gd2Co4O11 by Materials Project

description: Ba2Gd2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.49–2.65 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form edge-sharing OBa4Co2 octahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Co3+ atoms.
DOI: 10.17188/1749410
title: Materials Data on W2NO6 by Materials Project

description: (WO3)4N2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one WO3 framework. In the WO3 framework, W+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 36°. All W–O bond lengths are 1.94 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent W+4.50+ atoms.
DOI: 10.17188/1749411
title: Materials Data on CdP14Pb by Materials Project

description: CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.01 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two P+0.29- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two equivalent P+0.29- atoms. Both P–P bond lengths are 2.18 Å. In the third P+0.29- site, P+0.29- is bonded in a distorted see-saw-like geometry to four P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.54 Å. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to one Cd2+ and three P+0.29- atoms to form distorted corner-sharing PCdP3 tetrahedra. The P–P bond length is 2.18 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.
DOI: 10.17188/1749412
title: Materials Data on Li9Cr4(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: 10.17188/1749413
title: Materials Data on CaTmMn2O6 by Materials Project

description: CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms.