cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651483
title: Materials Data on HoSbRh by Materials Project

description: HoRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Ho–Rh bond distances ranging from 3.01–3.35 Å. There are a spread of Ho–Sb bond distances ranging from 3.16–3.33 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.66–2.79 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Rh atoms.
DOI: 10.17188/1651484
title: Materials Data on CsRbMg14 by Materials Project

description: CsRbMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with six equivalent CsMg12 cuboctahedra and faces with two equivalent RbMg12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.53 Å) Cs–Mg bond lengths. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra and faces with two equivalent CsMg12 cuboctahedra. There are six shorter (3.47 Å) and six longer (3.53 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.46 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.45 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, one Rb, and eight Mg atoms. There are two shorter (3.07 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms.
DOI: 10.17188/1651485
title: Materials Data on C61O2 by Materials Project

description: (C)60CO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules and one hundred and twenty medicinal charcoal molecules.
DOI: 10.17188/1651486
title: Materials Data on Li2BH6N by Materials Project

description: Li2BH4NH2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to one N3- and seven H+0.67+ atoms. The Li–N bond length is 2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H+0.67+ atom. There are a spread of Li–N bond distances ranging from 2.06–2.18 Å. The Li–H bond length is 2.19 Å. B3- is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom.
DOI: 10.17188/1651488
title: Materials Data on CoH20PtC4(NO3)4 by Materials Project

description: Pt(NH3)4CoH4(C2O5)2(H2O)2 crystallizes in the orthorhombic I222 space group. The structure is zero-dimensional and consists of four water molecules, two CoH4(C2O5)2 clusters, and two Pt(NH3)4 clusters. In each CoH4(C2O5)2 cluster, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.06 Å) and four longer (2.12 Å) Co–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In each Pt(NH3)4 cluster, Pt2- is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1651489
title: Materials Data on Li2V(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: 10.17188/1651490
title: Materials Data on YbPrCo17 by Materials Project

description: YbPrCo17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.96–3.23 Å. Pr is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Pr–Co bond distances ranging from 2.93–3.16 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.65 Å. In the second Co site, Co is bonded to two equivalent Yb, one Pr, and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYb2PrCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.60 Å. In the third Co site, Co is bonded to two equivalent Pr and ten Co atoms to form a mixture of corner, edge, and face-sharing CoPr2Co10 cuboctahedra. All Co–Co bond lengths are 2.41 Å. In the fourth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.45 Å) Co–Co bond lengths.
DOI: 10.17188/1651491
title: Materials Data on Li3Mn4(BO3)4 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: 10.17188/1651492
title: Materials Data on V2Ni(PO5)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: 10.17188/1651494
title: Materials Data on K2Ca5S6O25 by Materials Project

description: K2Ca5S6O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.71 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, two Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K, two Ca, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one S atom.
DOI: 10.17188/1651495
title: Materials Data on Ba4In2Te2S5 by Materials Project

description: Ba4In2Te2S5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five S2- atoms. All Ba–Te bond lengths are 3.97 Å. There are one shorter (3.13 Å) and four longer (3.35 Å) Ba–S bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form distorted edge-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–S bond lengths are 2.47 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1651496
title: Materials Data on Pr2ZnP2O by Materials Project

description: Pr2ZnP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2ZnP2O ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The Pr–P bond length is 2.95 Å. The Pr–O bond length is 2.13 Å. Zn2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Zn–P bond lengths are 2.22 Å. P3- is bonded in a linear geometry to one Pr3+ and one Zn2+ atom. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.
DOI: 10.17188/1651497
title: Materials Data on Gd3Si by Materials Project

description: Gd3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (3.17 Å) and two longer (3.37 Å) Gd–Si bond lengths. Si is bonded to twelve equivalent Gd atoms to form a mixture of face and corner-sharing SiGd12 cuboctahedra.
DOI: 10.17188/1651498
title: Materials Data on Rb2PdC4N4O by Materials Project

description: Rb2PdC4N4O crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.09–3.26 Å. The Rb–O bond length is 3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.18 Å. Both Rb–O bond lengths are 3.26 Å. Pd2+ is bonded in a square co-planar geometry to four C+2.50+ atoms. All Pd–C bond lengths are 2.00 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+2.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+, one C+2.50+, and one O2- atom. The N–O bond length is 3.08 Å. O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent N3- atoms.
DOI: 10.17188/1651499
title: Materials Data on CaGe3 by Materials Project

description: CaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.19 Å) and four longer (3.51 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.15 Å) and eight longer (3.21 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.61 Å) and four longer (2.79 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.68 Å) and two longer (2.82 Å) Ge–Ge bond lengths.
DOI: 10.17188/1651500
title: Materials Data on Li2MnV(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: 10.17188/1651501
title: Materials Data on Y2CdPb by Materials Project

description: Y2CdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CdPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cd and one Pb atom. The Y–Cd bond length is 3.34 Å. The Y–Pb bond length is 2.84 Å. Cd is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1651503
title: Materials Data on Cr4(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: 10.17188/1651504
title: Materials Data on Li4ScFe3(SiO3)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: 10.17188/1651507
title: Materials Data on LiCa2Pb by Materials Project

description: LiCa2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Li–Ca bond lengths are 3.34 Å. Ca is bonded to four equivalent Li and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Pb4 tetrahedra. All Ca–Pb bond lengths are 3.34 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1651508
title: Materials Data on SrI2O by Materials Project

description: SrOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to two equivalent O and seven I atoms. Both Sr–O bond lengths are 2.48 Å. There are a spread of Sr–I bond distances ranging from 3.42–4.05 Å. O is bonded in a 4-coordinate geometry to two equivalent Sr and two I atoms. There are one shorter (2.68 Å) and one longer (2.72 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three equivalent Sr and one O atom. In the second I site, I is bonded in a 2-coordinate geometry to four equivalent Sr and one O atom.
DOI: 10.17188/1651509
title: Materials Data on TaVC2 by Materials Project

description: TaVC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–C bond lengths are 2.20 Å. V3+ is bonded to six equivalent C4- atoms to form VC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All V–C bond lengths are 2.14 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing CTa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1651510
title: Materials Data on CaFeBiO5 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: 10.17188/1651511
title: Materials Data on Cd3As2 by Materials Project

description: Cd3As2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.67–2.96 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.04 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.56–2.88 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms. In the third As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the fifth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°.
DOI: 10.17188/1651512
title: Materials Data on Ba2ZnOsO6 by Materials Project

description: Ba2OsZnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.90 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.95 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Os6+, and one Zn2+ atom.