cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680548
title: Materials Data on TlPd2 by Materials Project

description: Pd2Tl is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.82–2.96 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.78–3.06 Å. Tl is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1680549
title: Materials Data on RbB2SbO6 by Materials Project

description: RbB2SbO6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.26 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–O bond distances ranging from 1.94–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one B3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one Sb5+ atom.
DOI: 10.17188/1680550
title: Materials Data on Tm4B3C4 by Materials Project

description: Tm4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.48–2.67 Å. In the second Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.24–2.52 Å. There are two inequivalent B1+ sites. In the first 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. In the second 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. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1680551
title: Materials Data on CrPO10 by Materials Project

description: CrO6PO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and eight CrO6 clusters. In each CrO6 cluster, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.77 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one Cr and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1680552
title: Materials Data on Fe4O7F 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: 10.17188/1680553
title: Materials Data on NdV2(FeCo)5 by Materials Project

description: NdV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.06 Å) and one longer (3.09 Å) Nd–V bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.07–3.24 Å. There are four shorter (3.03 Å) and four longer (3.04 Å) Nd–Co bond lengths. There are two inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Nd, one V, six Fe, and six Co atoms. The V–V bond length is 2.38 Å. There are two shorter (2.58 Å) and four longer (2.60 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Nd, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.58 Å. There are four shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two V, three Fe, and five Co atoms to form distorted FeNd2V2Fe3Co5 cuboctahedra that share corners with twelve FeNd2V2Fe3Co5 cuboctahedra, edges with five FeNd2V2Fe4Co4 cuboctahedra, and faces with eight FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.34 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeNd2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeNd2V2Fe3Co5 cuboctahedra, edges with six FeNd2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two V, five Fe, and three Co atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.60 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Nd, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.37 Å.
DOI: 10.17188/1680554
title: Materials Data on MgTi2Pb4WO12 by Materials Project

description: MgTi2WPb4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one WO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.98 Å) W–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two equivalent WO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.82–2.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one W6+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1680556
title: Materials Data on SrCaV2O6 by Materials Project

description: SrCaV2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.09 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.
DOI: 10.17188/1680557
title: Materials Data on PtS2(NO2)4 by Materials Project

description: Pt(SO4)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules and two Pt(SO4)2 clusters. In each Pt(SO4)2 cluster, Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.02 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1680558
title: Materials Data on NaCr12Si8ClO28 by Materials Project

description: NaCr12Si8O28Cl crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.98 Å) Na–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There are two shorter (2.06 Å) and two longer (2.07 Å) Cr–O bond lengths. The Cr–Cl bond length is 3.11 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two equivalent Cr2+, and one Si4+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cr2+ atoms.
DOI: 10.17188/1680559
title: Materials Data on Sr3NiPbO6 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: 10.17188/1680560
title: Materials Data on Li2MnAgF6 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: 10.17188/1680561
title: Materials Data on Eu2P3Pt4 by Materials Project

description: Eu2Pt4P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded in a 10-coordinate geometry to nine Pt1- and six P+0.33- atoms. There are a spread of Eu–Pt bond distances ranging from 3.21–3.39 Å. There are two shorter (3.13 Å) and four longer (3.14 Å) Eu–P bond lengths. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 12-coordinate geometry to four equivalent Eu+2.50+, four equivalent Pt1-, and four P+0.33- atoms. All Pt–Pt bond lengths are 2.95 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–P bond lengths. In the second Pt1- site, Pt1- is bonded in a 3-coordinate geometry to five equivalent Eu+2.50+ and three P+0.33- atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Pt–P bond lengths. There are four inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+ and five Pt1- atoms. In the second P+0.33- site, P+0.33- is bonded in a 8-coordinate geometry to four equivalent Eu+2.50+ and four equivalent Pt1- atoms. In the third P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+ and five Pt1- atoms. All P–Eu bond lengths are 3.14 Å. The P–Pt bond length is 2.35 Å. In the fourth P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Eu+2.50+ and five Pt1- atoms. All P–Eu bond lengths are 3.14 Å. There are a spread of P–Pt bond distances ranging from 2.35–2.52 Å.
DOI: 10.17188/1680562
title: Materials Data on TiVO4 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: 10.17188/1680563
title: Materials Data on LiTiCoO4 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: 10.17188/1680564
title: Materials Data on KV3P4O17 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: 10.17188/1680565
title: Materials Data on Li2CdIn by Materials Project

description: Li2CdIn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent In atoms to form distorted corner-sharing LiIn4 tetrahedra. All Li–In bond lengths are 2.95 Å. In the second Li site, Li is bonded to four equivalent Cd atoms to form distorted corner-sharing LiCd4 tetrahedra. All Li–Cd bond lengths are 2.95 Å. Cd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Cd–In bond lengths are 2.95 Å. In is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms.
DOI: 10.17188/1680566
title: Materials Data on LiFe2(BO3)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: 10.17188/1680568
title: Materials Data on Mg5(C2O9)2 by Materials Project

description: Mg5(C2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Mg and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.
DOI: 10.17188/1680569
title: Materials Data on CoSiNi by Materials Project

description: CoNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.33–2.58 Å. Ni2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.70 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent Co2+ and five equivalent Ni2+ atoms.
DOI: 10.17188/1680570
title: Materials Data on Ca(BH)2 by Materials Project

description: CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.
DOI: 10.17188/1680571
title: Materials Data on Rb2DyCuCl6 by Materials Project

description: Rb2DyCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.68 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Dy3+, and one Cu1+ atom.