cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740509
title: Materials Data on Dy2B6Os by Materials Project

description: Dy2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.73–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing DyB12 cuboctahedra. There are four shorter (2.61 Å) and eight longer (2.63 Å) Dy–B bond lengths. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. The B–B bond length is 2.16 Å.
DOI: 10.17188/1740511
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1740512
title: Materials Data on Y2Fe17 by Materials Project

description: Y2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.26 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with six equivalent FeY3Fe9 cuboctahedra, and faces with ten FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the third Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å.
DOI: 10.17188/1740513
title: Materials Data on Mn7GeO12 by Materials Project

description: Mn7GeO12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mn–O bond distances ranging from 1.98–2.27 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.57 Å) Mn–O bond lengths. In the third Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 1.90–2.31 Å. In the fourth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. All Ge–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.86+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.86+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Mn+2.86+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra.
DOI: 10.17188/1740514
title: Materials Data on Tl3As by Materials Project

description: Tl3As crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Tl3As ribbons oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 12-coordinate geometry to two equivalent As3- atoms. Both Tl–As bond lengths are 3.37 Å. As3- is bonded in a 12-coordinate geometry to six equivalent Tl1+ atoms.
DOI: 10.17188/1740516
title: Materials Data on Pr2FeSbO7 by Materials Project

description: Pr2(FeSb)O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.28–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.62 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.06 Å) and four longer (2.10 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Fe3+ atoms to form distorted OPr2Fe2 tetrahedra that share corners with six OPr2Fe2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1740518
title: Materials Data on LaLuAl4 by Materials Project

description: LuLaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Lu–La bond lengths are 3.45 Å. All Lu–Al bond lengths are 3.30 Å. La is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All La–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Lu, three equivalent La, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlLa3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1740519
title: Materials Data on Li3FeSiCO7 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: 10.17188/1740520
title: Materials Data on TbMoClO4 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: 10.17188/1740521
title: Materials Data on In4Se3N2 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: 10.17188/1740523
title: Materials Data on Li2VF6 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: 10.17188/1740524
title: Materials Data on CeBS3 by Materials Project

description: CeBS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.24 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.83 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one B3+ atom.
DOI: 10.17188/1740525
title: Materials Data on Mg2BBrN2 by Materials Project

description: Mg2BN2Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to three equivalent N3- and two equivalent Br1- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.12 Å. There are one shorter (2.74 Å) and one longer (3.05 Å) Mg–Br bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to three equivalent Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. Br1- is bonded in a 2-coordinate geometry to four equivalent Mg2+ atoms.
DOI: 10.17188/1740526
title: Materials Data on Sr4Ca(FeO2)5 by Materials Project

description: Sr4Ca(FeO2)5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.62 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.03 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1740527
title: Materials Data on LiMnPO4 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: 10.17188/1740528
title: Materials Data on LiFePO4 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: 10.17188/1740529
title: Materials Data on Pr(Al10V)2 by Materials Project

description: PrV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.24 Å) Pr–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlPrAl10V cuboctahedra, and faces with six equivalent AlPrAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.79 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.84 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms. All Al–Al bond lengths are 3.12 Å. In the third Al site, Al is bonded to one Pr, one V, and ten Al atoms to form distorted AlPrAl10V cuboctahedra that share corners with fifteen equivalent AlPrAl10V cuboctahedra, edges with two equivalent AlPrAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlPrAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.91 Å.
DOI: 10.17188/1740530
title: Materials Data on LiCrCoO4 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: 10.17188/1740531
title: Materials Data on LiCdO3 by Materials Project

description: LiCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.88 Å. Cd is bonded to twelve equivalent O atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Cd–O bond lengths are 2.66 Å. O is bonded in a linear geometry to two equivalent Li and four equivalent Cd atoms.
DOI: 10.17188/1740532
title: Materials Data on Li2Fe5(Si2O7)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: 10.17188/1740533
title: Materials Data on SrAgSF by Materials Project

description: SrFAgS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.22 Å. All Sr–F bond lengths are 2.50 Å. Ag1+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.70 Å. S2- is bonded in a 12-coordinate geometry to four equivalent Sr2+ and four equivalent Ag1+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1740534
title: Materials Data on Mg3Cd by Materials Project

description: Mg3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cd atoms. All Mg–Mg bond lengths are 3.06 Å. All Mg–Cd bond lengths are 3.54 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Mg–Cd bond lengths are 3.06 Å. Cd is bonded in a body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1740535
title: Materials Data on Co2NiO6 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: 10.17188/1740537
title: Materials Data on Ca(BO3)2 by Materials Project

description: Ca(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.54 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.
DOI: 10.17188/1740538
title: Materials Data on K3AlBr6 by Materials Project

description: K3AlBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom.