cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653946
title: Materials Data on Gd2AlCd by Materials Project

description: Gd2CdAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Al atoms. All Gd–Cd bond lengths are 3.23 Å. All Gd–Al bond lengths are 3.23 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1653948
title: Materials Data on ZnRu2Br7N6 by Materials Project

description: Zn(RuN3)2(Br)7 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of fourteen hydrobromic acid molecules, four RuN3 clusters, and two zinc molecules. In each RuN3 cluster, Ru+5.50+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is two shorter (1.76 Å) and one longer (1.81 Å) Ru–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Ru+5.50+ atom.
DOI: 10.17188/1653949
title: Materials Data on MnPbO3 by Materials Project

description: MnPbO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PbO5 square pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three MnO6 octahedra, corners with two equivalent PbO5 square pyramids, and edges with five equivalent PbO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Pb–O bond distances ranging from 2.32–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1653950
title: Materials Data on Zr2SiS2 by Materials Project

description: (SZr)2Si crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of two SZr clusters and one Si sheet oriented in the (0, 0, 1) direction. In each SZr cluster, Zr4+ is bonded in a single-bond geometry to one S2- atom. The Zr–S bond length is 2.40 Å. S2- is bonded in a single-bond geometry to one Zr4+ atom. In the Si sheet, Si4- is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Si–Si bond lengths are 2.77 Å.
DOI: 10.17188/1653951
title: Materials Data on MgGe3 by Materials Project

description: MgGe3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ge atoms to form MgGe12 cuboctahedra that share corners with four equivalent MgGe12 cuboctahedra, edges with eight equivalent MgGe12 cuboctahedra, edges with sixteen equivalent GeMg4Ge8 cuboctahedra, faces with four equivalent MgGe12 cuboctahedra, and faces with eight equivalent GeMg4Ge8 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.06 Å) Mg–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Ge atoms. All Ge–Ge bond lengths are 3.06 Å. In the second Ge site, Ge is bonded to four equivalent Mg and eight Ge atoms to form distorted GeMg4Ge8 cuboctahedra that share corners with twelve equivalent GeMg4Ge8 cuboctahedra, edges with eight equivalent MgGe12 cuboctahedra, edges with eight equivalent GeMg4Ge8 cuboctahedra, faces with four equivalent MgGe12 cuboctahedra, and faces with ten equivalent GeMg4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.96 Å.
DOI: 10.17188/1653952
title: Materials Data on AlV2O4 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: 10.17188/1653954
title: Materials Data on VPbClO3 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: 10.17188/1653955
title: Materials Data on RbAlAgF6 by Materials Project

description: RbAgAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.98–3.03 Å. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ag–F bond distances ranging from 2.10–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Ag2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ag2+, and one Al3+ atom.
DOI: 10.17188/1653956
title: Materials Data on KLiMn2(SiO3)4 by Materials Project

description: KLiMn2(SiO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.19 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1653957
title: Materials Data on Ce2MgSe4 by Materials Project

description: MgCe2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.73 Å) and four longer (3.36 Å) Mg–Se bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.89–3.29 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Ce3+ atoms.
DOI: 10.17188/1653958
title: Materials Data on Tl2Hg3Te4 by Materials Project

description: Hg3Tl2Te4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Te2- atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Hg–Te bond distances ranging from 2.73–3.42 Å. Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.35–3.68 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1653959
title: Materials Data on LuInO6 by Materials Project

description: LuInO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Lu–O bond distances ranging from 2.21–2.23 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are four shorter (2.22 Å) and two longer (2.24 Å) In–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Lu and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent In and one O atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Lu, one In, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Lu, one In, and one O atom. The O–O bond length is 1.47 Å.
DOI: 10.17188/1653960
title: Materials Data on LiBrO3 by Materials Project

description: LiO3Br crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four LiO3Br ribbons oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1653961
title: Materials Data on FeAs2H3OF13 by Materials Project

description: FeAs2H3OF13 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two FeAs2H3OF13 ribbons oriented in the (1, 0, 0) direction. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Fe–F bond distances ranging from 1.96–2.21 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–F bond distances ranging from 1.73–1.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one As5+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1653962
title: Materials Data on Li2TiCr3O8 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: 10.17188/1653963
title: Materials Data on PrMgPd by Materials Project

description: MgPrPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.77 Å) and two longer (3.00 Å) Mg–Pd bond lengths. Pr is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.11 Å) and one longer (3.20 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.
DOI: 10.17188/1653964
title: Materials Data on Ba2AlIn3 by Materials Project

description: Ba2In3Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.54–3.95 Å. There are one shorter (3.63 Å) and two longer (3.93 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.51–3.93 Å. There are two shorter (3.54 Å) and one longer (3.72 Å) Ba–Al bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. There are two shorter (3.08 Å) and one longer (3.17 Å) In–In bond lengths. The In–Al bond length is 2.91 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ba, two In, and two equivalent Al atoms. The In–In bond length is 3.08 Å. Both In–Al bond lengths are 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. The In–Al bond length is 3.02 Å. Al is bonded in a 10-coordinate geometry to six Ba and four In atoms.
DOI: 10.17188/1653966
title: Materials Data on Nb3Ge by Materials Project

description: Nb3Ge crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are a spread of Nb–Ge bond distances ranging from 2.71–2.77 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and three Ge atoms. There are one shorter (2.72 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are one shorter (2.66 Å) and two longer (2.97 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 5-coordinate geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.65 Å. There are one shorter (2.87 Å) and two longer (2.90 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a distorted T-shaped geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Ge bond distances ranging from 2.69–2.78 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (2.73 Å) and three longer (2.91 Å) Nb–Ge bond lengths. In the sixth Nb site, Nb is bonded in a 11-coordinate geometry to nine Nb and two equivalent Ge atoms. Both Nb–Ge bond lengths are 3.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eleven Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1653967
title: Materials Data on SrGd2(FeO3)3 by Materials Project

description: SrGd2(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) Sr–O bond lengths. Gd is bonded to twelve O atoms to form GdO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent GdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.93 Å) and three longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Sr, three equivalent Gd, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSrGd3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Gd, and two equivalent Fe atoms.
DOI: 10.17188/1653968
title: Materials Data on LiMnF4 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: 10.17188/1653969
title: Materials Data on Rb4Ca(Se2O7)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: 10.17188/1653970
title: Materials Data on Cd(HgTe2)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: 10.17188/1653972
title: Materials Data on Cd2Hg2S2O11 by Materials Project

description: Hg2Cd2S2O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.12 Å. In the second Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Hg and two equivalent Cd atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1653973
title: Materials Data on TiMnH12(OF)6 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