cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749208
title: Materials Data on SrLiVF6 by Materials Project

description: LiSrVF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.08 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Sr–F bond lengths are 2.46 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–F bond lengths are 1.98 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one V3+ atom.
DOI: 10.17188/1749209
title: Materials Data on LaYbAu2 by Materials Project

description: YbLaAu2 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 Au atoms. All Yb–Au bond lengths are 3.19 Å. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All La–Au bond lengths are 3.19 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent La atoms.
DOI: 10.17188/1749210
title: Materials Data on VW3 by Materials Project

description: VW3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to fourteen W atoms. There are eight shorter (2.72 Å) and six longer (3.14 Å) V–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded to four equivalent V and four equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing WV4W4 tetrahedra. All W–W bond lengths are 2.72 Å. In the second W site, W is bonded in a 8-coordinate geometry to six equivalent V and eight equivalent W atoms.
DOI: 10.17188/1749212
title: Materials Data on Pd2PbO4 by Materials Project

description: Pd2PbO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Pd–O bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Pb–O bond lengths. O2- is bonded to two equivalent Pd3+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPd2Pb2 tetrahedra.
DOI: 10.17188/1749213
title: Materials Data on Sr2TaCoO6 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: 10.17188/1749214
title: Materials Data on LiAlHg2 by Materials Project

description: LiHg2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHg2Al ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.69 Å. Hg is bonded in a linear geometry to one Li and one Al atom. The Hg–Al bond length is 2.78 Å. Al is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1749215
title: Materials Data on CuI2 by Materials Project

description: CuI2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CuI2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.60 Å. I1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1749216
title: Materials Data on La4MgCr3O12 by Materials Project

description: MgLa4Cr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is four shorter (1.92 Å) and two longer (2.03 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Cr+3.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom.
DOI: 10.17188/1749218
title: Materials Data on HoIn7Cu5 by Materials Project

description: HoCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Ho–Cu bond distances ranging from 3.54–3.66 Å. There are a spread of Ho–In bond distances ranging from 3.14–3.55 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ho, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.86 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.75–2.98 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Ho, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.17 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Ho, six Cu, and three In atoms. Both In–In bond lengths are 3.32 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Ho, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.04–3.12 Å. In the fourth In site, In is bonded to two equivalent Ho, four equivalent Cu, and six In atoms to form distorted edge-sharing InHo2In6Cu4 cuboctahedra. Both In–In bond lengths are 2.93 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Ho, five Cu, and five In atoms.
DOI: 10.17188/1749219
title: Materials Data on MgTi3 by Materials Project

description: MgTi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ti atoms to form MgTi12 cuboctahedra that share corners with twelve equivalent MgTi12 cuboctahedra, edges with twenty-four equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with twelve equivalent TiMg4Ti8 cuboctahedra. All Mg–Ti bond lengths are 2.94 Å. Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgTi12 cuboctahedra, edges with sixteen equivalent TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with fourteen equivalent TiMg4Ti8 cuboctahedra. All Ti–Ti bond lengths are 2.94 Å.
DOI: 10.17188/1749220
title: Materials Data on Sr3MgO4 by Materials Project

description: Sr3MgO4 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 4-coordinate geometry to six O2- atoms. There are four shorter (2.41 Å) and two longer (3.05 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.54 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1749221
title: Materials Data on Rb2NaCeF6 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: 10.17188/1749222
title: Materials Data on Sr2LaMn2O7 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: 10.17188/1749223
title: Materials Data on Zr10Al6O by Materials Project

description: Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.
DOI: 10.17188/1749224
title: Materials Data on K4MnMo4O15 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: 10.17188/1749225
title: Materials Data on Li7V3P8O29 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: 10.17188/1749226
title: Materials Data on LaMo2O5 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: 10.17188/1749228
title: Materials Data on Ba3SmIrRuO9 by Materials Project

description: Ba3SmRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent SmO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent SmO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent SmO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are six shorter (3.00 Å) and six longer (3.02 Å) Ba–O bond lengths. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.29 Å) Sm–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SmO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SmO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1749229
title: Materials Data on LiNd2RuO6 by Materials Project

description: Nd2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.08 Å) and four longer (2.17 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing OLiNd2Ru tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ru5+ atom.
DOI: 10.17188/1749231
title: Materials Data on Li2TiVO4 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: 10.17188/1749232
title: Materials Data on K2Rb4Fe2O5 by Materials Project

description: Rb4K2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.23 Å. K1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Rb1+, two equivalent K1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Rb1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1749233
title: Materials Data on RbCr2FeO8 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: 10.17188/1749234
title: Materials Data on Li(CoS2)2 by Materials Project

description: Li(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Li–S bond lengths are 2.35 Å. Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. S2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiCo3 tetrahedra.
DOI: 10.17188/1749235
title: Materials Data on VPO5 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: 10.17188/1749236
title: Materials Data on KAl4Fe3(HO6)2 by Materials Project

description: KFe3Al4(HO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with twelve equivalent AlO4 tetrahedra. All K–O bond lengths are 2.80 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 AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent KO6 octahedra, corners with three FeO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There is three shorter (1.74 Å) and one longer (1.92 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1749237
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: 10.17188/1749238
title: Materials Data on LiMnF3 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: 10.17188/1749239
title: Materials Data on V6GaSn by Materials Project

description: V6GaSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.36 Å) and one longer (2.53 Å) V–V bond lengths. Both V–Ga bond lengths are 2.71 Å. Both V–Sn bond lengths are 2.75 Å. Ga is bonded to twelve equivalent V atoms to form GaV12 cuboctahedra that share edges with six equivalent GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. Sn is bonded to twelve equivalent V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.