cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705048
title: Materials Data on Li12Mn2O9 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: 10.17188/1705049
title: Materials Data on YbHoPd2 by Materials Project

description: YbHoPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.01 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ho atoms.
DOI: 10.17188/1705051
title: Materials Data on Mn4RuN4 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: 10.17188/1705052
title: Materials Data on Zn4InGaO7 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: 10.17188/1705053
title: Materials Data on LaNiGe3 by Materials Project

description: LaNiGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Ni and twelve Ge atoms. There are one shorter (3.30 Å) and four longer (3.51 Å) La–Ni bond lengths. There are a spread of La–Ge bond distances ranging from 3.22–3.36 Å. Ni is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.36 Å) and four longer (2.40 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Ni, and four equivalent Ge atoms.
DOI: 10.17188/1705054
title: Materials Data on Ti2As4W3 by Materials Project

description: Ti2W3As4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five As3- atoms to form TiAs5 square pyramids that share corners with four equivalent TiAs5 square pyramids, corners with four equivalent WAs5 square pyramids, edges with two equivalent TiAs5 square pyramids, edges with two equivalent WAs5 square pyramids, and edges with two equivalent WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.60–2.63 Å. In the second Ti3+ site, Ti3+ is bonded to five As3- atoms to form TiAs5 square pyramids that share corners with four equivalent TiAs5 square pyramids, corners with four equivalent WAs5 trigonal bipyramids, edges with two equivalent TiAs5 square pyramids, edges with two equivalent WAs5 square pyramids, and edges with two equivalent WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.60–2.63 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) W–As bond lengths. In the second W2+ site, W2+ is bonded to five As3- atoms to form WAs5 square pyramids that share corners with four equivalent TiAs5 square pyramids, corners with four equivalent WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, and edges with four TiAs5 square pyramids. There are a spread of W–As bond distances ranging from 2.54–2.63 Å. In the third W2+ site, W2+ is bonded to five As3- atoms to form WAs5 trigonal bipyramids that share corners with four equivalent TiAs5 square pyramids, corners with four equivalent WAs5 square pyramids, edges with four TiAs5 square pyramids, and edges with two equivalent WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.55–2.63 Å. In the fourth W2+ site, W2+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) W–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ti3+ and four W2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Ti3+ and four W2+ atoms.
DOI: 10.17188/1705055
title: Materials Data on Li3V(TeO3)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: 10.17188/1705056
title: Materials Data on DyMgGa by Materials Project

description: MgDyGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.84 Å) Mg–Ga bond lengths. Dy is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.08 Å) and four longer (3.11 Å) Dy–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.
DOI: 10.17188/1705057
title: Materials Data on BeBO3 by Materials Project

description: BeBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent O atoms to form BeO12 cuboctahedra that share corners with twelve equivalent BeO12 cuboctahedra, faces with six equivalent BeO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Be–O bond lengths are 2.31 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent BeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.63 Å. O is bonded in a linear geometry to four equivalent Be and two equivalent B atoms.
DOI: 10.17188/1705088
title: Materials Data on Rb4FeO4 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: 10.17188/1705089
title: Materials Data on AlH15Br3N5 by Materials Project

description: AlH7Br3NH3N2H(NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia molecules, four diazene molecules, and four AlH7Br3 clusters. In each AlH7Br3 cluster, Al3+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one Br1- atom. Both Al–H bond lengths are 1.81 Å. The Al–Br bond length is 2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. The H–H bond length is 0.89 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Both H–H bond lengths are 0.92 Å. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.
DOI: 10.17188/1705090
title: Materials Data on K2NbAgF6 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: 10.17188/1705091
title: Materials Data on Mo2P3O13 by Materials Project

description: Mo2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.25 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.
DOI: 10.17188/1705093
title: Materials Data on Mn4CoS5 by Materials Project

description: Mn4CoS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent CoS6 octahedra, edges with three equivalent CoS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Mn–S bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.52 Å) and three longer (2.57 Å) Mn–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Co–S bond lengths are 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing SMn3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1705094
title: Materials Data on Ge2(WO3)9 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: 10.17188/1705095
title: Materials Data on CaNdGaO4 by Materials Project

description: CaNdGaO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Ga3+ atom to form distorted corner-sharing OCa2Nd2Ga square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1705096
title: Materials Data on RbMg6C by Materials Project

description: RbMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent Rb and six Mg atoms. Both Rb–Rb bond lengths are 3.36 Å. There are two shorter (3.75 Å) and four longer (3.76 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.26 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent Rb, one Mg, and two equivalent C atoms. The Mg–Mg bond length is 3.26 Å. Both Mg–C bond lengths are 2.36 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent Rb and two equivalent C atoms. Both Mg–C bond lengths are 2.22 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.36 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1705097
title: Materials Data on Sr2YAlCo2O7 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: 10.17188/1705098
title: Materials Data on Nd4FeS7 by Materials Project

description: Nd4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.74–3.24 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.73–3.24 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.74–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.67 Å) and three longer (2.69 Å) Nd–S bond lengths. Fe2+ is bonded to six S2- atoms to form distorted face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–3.03 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four Nd3+ atoms.
DOI: 10.17188/1705099
title: Materials Data on KFe3As4(HO8)2 by Materials Project

description: KFe3As4(HO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Fe3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.
DOI: 10.17188/1705100
title: Materials Data on Cs2KCeCl6 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: 10.17188/1705101
title: Materials Data on Cs2KTlI6 by Materials Project

description: Cs2KTlI6 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 KI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.53 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Tl3+ atom.
DOI: 10.17188/1705103
title: Materials Data on LiCoPO4 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: 10.17188/1705105
title: Materials Data on Mn2SbN3 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: 10.17188/1705106
title: Materials Data on Th(BIr)4 by Materials Project

description: Th(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eight equivalent Ir and twelve equivalent B atoms. There are four shorter (3.14 Å) and four longer (3.34 Å) Th–Ir bond lengths. There are a spread of Th–B bond distances ranging from 2.94–3.48 Å. Ir is bonded in a 4-coordinate geometry to two equivalent Th and four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to three equivalent Th, four equivalent Ir, and one B atom. The B–B bond length is 1.86 Å.