cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282032
title: Materials Data on Ce2U3O10 by Materials Project

description: U3Ce2O10 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the second U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.36 Å. In the third U+4.67+ site, U+4.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form OCe2U2 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OCe2U2 tetrahedra. In the third O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fourth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the eighth O2- site, O2- is bonded to two U+4.67+ and two Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the ninth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the tenth O2- site, O2- is bonded to three U+4.67+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra.
DOI: 10.17188/1282033
title: Materials Data on ScSnAu by Materials Project

description: ScAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Au and six equivalent Sn atoms. All Sc–Au bond lengths are 2.89 Å. There are three shorter (3.13 Å) and three longer (3.28 Å) Sc–Sn bond lengths. Au is bonded in a 7-coordinate geometry to three equivalent Sc and four equivalent Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Au atoms.
DOI: 10.17188/1282034
title: Materials Data on Sm(AgGe)2 by Materials Project

description: SmAg2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Ge atoms. All Sm–Ag bond lengths are 3.52 Å. All Sm–Ge bond lengths are 3.27 Å. Ag is bonded to four equivalent Sm, four equivalent Ag, and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing AgSm4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 3.04 Å. All Ag–Ge bond lengths are 2.66 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1282035
title: Materials Data on YbErPt2 by Materials Project

description: YbErPt2 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 Pt atoms. All Yb–Pt bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Er–Pt bond lengths are 2.99 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Er atoms.
DOI: 10.17188/1282036
title: Materials Data on YbP3 by Materials Project

description: YbP3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent P1- atoms to form a mixture of corner and face-sharing YbP12 cuboctahedra. All Yb–P bond lengths are 2.89 Å. P1- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms.
DOI: 10.17188/1282037
title: Materials Data on BeGaCo2 by Materials Project

description: BeCo2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Be–Co bond lengths are 2.39 Å. Co is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Ga atoms. All Co–Ga bond lengths are 2.39 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1282038
title: Materials Data on SmYIr2 by Materials Project

description: SmYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.01 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 3.01 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Y atoms.
DOI: 10.17188/1282039
title: Materials Data on Li4VCr3O8 (SG:166) 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: 10.17188/1282041
title: Materials Data on Cu3As by Materials Project

description: Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.47–2.64 Å. As3- is bonded in a 9-coordinate geometry to nine Cu1+ atoms.
DOI: 10.17188/1282042
title: Materials Data on Li4Co(OF)2 (SG:12) 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: 10.17188/1282043
title: Materials Data on Cd(NiO2)2 (SG:141) 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: 10.17188/1282044
title: Materials Data on Yb by Materials Project

description: Yb is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with eighteen YbYb16 cuboctahedra, edges with eighteen YbYb12 cuboctahedra, and faces with twenty YbYb12 cuboctahedra. There are six shorter (3.86 Å) and six longer (3.88 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb12 cuboctahedra. There are three shorter (3.87 Å) and six longer (3.88 Å) Yb–Yb bond lengths. In the third Yb site, Yb is bonded to twelve Yb atoms to form a mixture of corner, edge, and face-sharing YbYb12 cuboctahedra. There are six shorter (3.86 Å) and six longer (3.88 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with twenty YbYb16 cuboctahedra, edges with nineteen YbYb12 cuboctahedra, and faces with twenty-two YbYb12 cuboctahedra. There are three shorter (3.87 Å) and six longer (3.88 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to sixteen Yb atoms to form YbYb16 cuboctahedra that share corners with twenty-five YbYb12 cuboctahedra, edges with twenty-one YbYb16 cuboctahedra, and faces with thirty-five YbYb16 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.88–7.76 Å.
DOI: 10.17188/1282045
title: Materials Data on BaAlCuAgO5 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: 10.17188/1282047
title: Materials Data on Mn5O8 (SG:166) 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: 10.17188/1282048
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.37 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1282060
title: Materials Data on RbZnH2Se2BrO6 (SG:13) 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: 10.17188/1282061
title: Materials Data on Mn3OF5 by Materials Project

description: Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.15–2.21 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. Both Mn–O bond lengths are 1.92 Å. There are two shorter (2.11 Å) and two longer (2.16 Å) Mn–F bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are two shorter (2.10 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.15 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms.
DOI: 10.17188/1282062
title: Materials Data on Sr(AlSi)2 by Materials Project

description: Al2Si2Sr crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form SrSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent SrSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Sr–Si bond lengths are 3.18 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent SrSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent SrSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are three shorter (2.54 Å) and one longer (2.60 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Sr2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiSr3Al4 pentagonal bipyramids.
DOI: 10.17188/1282063
title: Materials Data on RbPbBr3 by Materials Project

description: RbPbBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 4.13–4.33 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.99 Å) and three longer (3.00 Å) Pb–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282064
title: Materials Data on RbInBr3 by Materials Project

description: RbInBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent InBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.98–4.12 Å. In2+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of In–Br bond distances ranging from 2.85–2.89 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms.
DOI: 10.17188/1282066
title: Materials Data on Mn6OF11 (SG:38) 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: 10.17188/1282067
title: Materials Data on Li2BeSiO4 by Materials Project

description: Li2BeSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form corner-sharing OLi2BeSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form corner-sharing OLi2BeSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form distorted corner-sharing OLi2BeSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form distorted corner-sharing OLi2BeSi tetrahedra.
DOI: 10.17188/1282068
title: Materials Data on ThN by Materials Project

description: ThN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent N atoms to form a mixture of edge and corner-sharing ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–N bond lengths are 2.59 Å. N is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing NTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282069
title: Materials Data on Co(CuO2)4 (SG: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: 10.17188/1282070
title: Materials Data on Tb2SeO2 by Materials Project

description: Tb2O2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Tb–Se bond lengths are 3.00 Å. There are one shorter (2.30 Å) and three longer (2.31 Å) Tb–O bond lengths. Se2- is bonded to six equivalent Tb3+ atoms to form distorted SeTb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent SeTb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent SeTb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent SeTb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.