cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720094
title: Materials Data on Mg5Cd by Materials Project

description: Mg5Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. Both Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with five equivalent CdMg10Cd2 cuboctahedra, and faces with fifteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are two shorter (3.15 Å) and one longer (3.16 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. Both Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Cd bond lengths are 3.17 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1720096
title: Materials Data on Cs2NaMoI6 by Materials Project

description: Cs2NaMoI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent MoI6 octahedra. All Cs–I bond lengths are 4.26 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent MoI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. Mo3+ is bonded to six equivalent I1- atoms to form MoI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–I bond lengths are 2.83 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Mo3+ atom.
DOI: 10.17188/1720097
title: Materials Data on VO2 by Materials Project

description: VO2 is Rutile structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1720099
title: Materials Data on Mg2InW3S8 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: 10.17188/1720101
title: Materials Data on Ca11Hg54 by Materials Project

description: Ca11Hg54 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.33–3.71 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.16–3.41 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.17–3.77 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.17–3.73 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to nine Hg atoms. There are three shorter (3.03 Å) and six longer (3.33 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.23 Å. In the third Hg site, Hg is bonded in a distorted single-bond geometry to one Ca and three Hg atoms. Both Hg–Hg bond lengths are 3.22 Å. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one Ca and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.10 Å. In the fifth Hg site, Hg is bonded in a 2-coordinate geometry to two Ca and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three Ca and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.07 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to two Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.20 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to three Ca and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.23 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three Ca and six Hg atoms. In the twelfth Hg site, Hg is bonded in a 9-coordinate geometry to three Ca and six Hg atoms. There are one shorter (2.94 Å) and one longer (3.28 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 2-coordinate geometry to three Ca and two equivalent Hg atoms. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ca and six Hg atoms.
DOI: 10.17188/1720102
title: Materials Data on Cr3Co3(SbO8)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: 10.17188/1720103
title: Materials Data on AcSnHg2 by Materials Project

description: AcHg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Sn atoms. All Ac–Hg bond lengths are 3.34 Å. All Ac–Sn bond lengths are 3.86 Å. Hg is bonded in a distorted body-centered cubic geometry to four equivalent Ac and four equivalent Sn atoms. All Hg–Sn bond lengths are 3.34 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Hg atoms.
DOI: 10.17188/1720104
title: Materials Data on LiFe2OF5 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: 10.17188/1720106
title: Materials Data on Sr2FeSnO6 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: 10.17188/1720107
title: Materials Data on GaN 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: 10.17188/1720108
title: Materials Data on Tm3Ni13B2 by Materials Project

description: Tm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tm–Ni bond lengths are 2.86 Å. All Tm–B bond lengths are 2.84 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.84–3.24 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tm and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTm4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Tm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.
DOI: 10.17188/1720109
title: Materials Data on DyTiFe5Co6 by Materials Project

description: DyTiFe5Co6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to one Ti, ten Fe, and nine Co atoms. The Dy–Ti bond length is 3.17 Å. There are a spread of Dy–Fe bond distances ranging from 3.02–3.21 Å. There are a spread of Dy–Co bond distances ranging from 2.90–3.02 Å. Ti is bonded in a 1-coordinate geometry to one Dy, four equivalent Fe, and nine Co atoms. All Ti–Fe bond lengths are 2.65 Å. There are a spread of Ti–Co bond distances ranging from 2.31–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, one Ti, three Fe, and six Co atoms to form distorted FeDy2TiFe3Co6 cuboctahedra that share corners with twelve FeDy2TiFe3Co6 cuboctahedra, edges with five FeDy2Fe4Co6 cuboctahedra, and faces with eight FeDy2TiFe3Co6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.43 Å. There are a spread of Fe–Co bond distances ranging from 2.41–2.59 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Co atoms to form FeDy2Fe4Co6 cuboctahedra that share corners with eight equivalent FeDy2TiFe3Co6 cuboctahedra, edges with six FeDy2Fe4Co6 cuboctahedra, and faces with eight equivalent FeDy2TiFe3Co6 cuboctahedra. There are a spread of Fe–Co bond distances ranging from 2.55–2.67 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, five Fe, and four Co atoms. There are a spread of Co–Co bond distances ranging from 2.61–2.68 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Ti, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.62 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Dy, two equivalent Ti, five Fe, and six Co atoms. There are one shorter (2.42 Å) and two longer (2.92 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Dy, one Ti, six Fe, and six Co atoms.
DOI: 10.17188/1720110
title: Materials Data on Hf2Mg by Materials Project

description: MgHf2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing MgHf6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.65 Å) and four longer (2.83 Å) Mg–Hf bond lengths. Hf is bonded in a 4-coordinate geometry to three equivalent Mg and one Hf atom. The Hf–Hf bond length is 2.73 Å.
DOI: 10.17188/1720111
title: Materials Data on Sm3(GeRu)2 by Materials Project

description: Sm3Ru2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.54 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.25 Å) Sm–Ru bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.06–3.41 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.56–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Sm and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GeSm8Ru4 cuboctahedra.
DOI: 10.17188/1720112
title: Materials Data on Na2MgPb by Materials Project

description: Na2MgPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na, three equivalent Mg, and four equivalent Pb atoms. There are three shorter (3.40 Å) and one longer (3.46 Å) Na–Na bond lengths. All Na–Mg bond lengths are 3.44 Å. There are one shorter (3.37 Å) and three longer (3.44 Å) Na–Pb bond lengths. Mg is bonded in a distorted trigonal planar geometry to six equivalent Na and three equivalent Pb atoms. All Mg–Pb bond lengths are 2.97 Å. Pb is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Mg atoms.
DOI: 10.17188/1720113
title: Materials Data on Ni3B7IO13 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: 10.17188/1720114
title: Materials Data on Sr3LaTi2Mn2O12 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: 10.17188/1720115
title: Materials Data on K4Cu(IO10)2 by Materials Project

description: K4Cu(O10I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.23 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.83 Å) and two longer (1.84 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a 4-coordinate geometry to three K and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two O atoms. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.94 Å. I is bonded in a distorted trigonal bipyramidal geometry to five O atoms.
DOI: 10.17188/1720116
title: Materials Data on DySbO4 by Materials Project

description: DySbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Sb5+ atom to form distorted edge-sharing ODy3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom.
DOI: 10.17188/1720117
title: Materials Data on SrNdCrO4 by Materials Project

description: SrNdCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OSr2Nd2Cr2 octahedra that share corners with fourteen OSrNd4Cr octahedra, edges with two equivalent OSr2Nd2Cr2 octahedra, and faces with eight OSrNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OSrNd4Cr octahedra that share corners with seventeen OSrNd4Cr octahedra, edges with eight OSrNd4Cr octahedra, and faces with four equivalent OSr2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Cr3+ atom to form distorted OSr4NdCr octahedra that share corners with seventeen OSrNd4Cr octahedra, edges with eight OSrNd4Cr octahedra, and faces with four equivalent OSr2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.