cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737884
title: Materials Data on VCrSe2 by Materials Project

description: VCrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with six equivalent VSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–Se bond lengths are 2.61 Å. Cr2+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent CrSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.65 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent V2+ and three equivalent Cr2+ atoms.
DOI: 10.17188/1737885
title: Materials Data on GdPaRu2 by Materials Project

description: PaGdRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pa–Ru bond lengths are 2.97 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Gd atoms.
DOI: 10.17188/1737886
title: Materials Data on LiFeSiO4 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: 10.17188/1737887
title: Materials Data on Yb5(Ni2Sn5)2 by Materials Project

description: Yb5Ni4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.46 Å. There are eight shorter (3.21 Å) and four longer (3.46 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Sn atoms to form distorted face-sharing YbNi4Sn8 cuboctahedra. All Yb–Ni bond lengths are 3.21 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.29 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.61 Å. There are a spread of Yb–Sn bond distances ranging from 3.39–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Sn atoms. There are one shorter (3.00 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Yb, two equivalent Ni, and two equivalent Sn atoms.
DOI: 10.17188/1737890
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.14 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.89 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.01 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.43 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.76 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1737893
title: Materials Data on SrMn(SeO3)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: 10.17188/1737894
title: Materials Data on TaCo3 by Materials Project

description: Co3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve CoTa4Co8 cuboctahedra, edges with eighteen CoTa4Co8 cuboctahedra, faces with eight equivalent TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.62 Å) Ta–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ta and eight equivalent Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six equivalent TaCo12 cuboctahedra, edges with twelve equivalent CoTa4Co8 cuboctahedra, faces with four equivalent TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to four equivalent Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six equivalent TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four equivalent TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å.
DOI: 10.17188/1737895
title: Materials Data on Li2CuSbF6 by Materials Project

description: (Li)2CuSbF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CuSbF6 framework. In the CuSbF6 framework, Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.14 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.19 Å. F1- is bonded in a linear geometry to one Cu1+ and one Sb3+ atom.
DOI: 10.17188/1737896
title: Materials Data on Al2O3 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: 10.17188/1737897
title: Materials Data on Ge7HO20 by Materials Project

description: Ge7HO16(O2)2 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of four water molecules and one Ge7HO16 framework. In the Ge7HO16 framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four equivalent O atoms. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.79 Å) and three longer (2.16 Å) Ge–O bond length. H is bonded in a tetrahedral geometry to four equivalent O atoms. All H–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom.
DOI: 10.17188/1737898
title: Materials Data on Li2V3SnO8 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: 10.17188/1737900
title: Materials Data on Zr3Te2 by Materials Project

description: Zr3Te2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Te atoms. There are two shorter (2.90 Å) and two longer (2.91 Å) Zr–Te bond lengths. Te is bonded to six equivalent Zr atoms to form a mixture of distorted face, edge, and corner-sharing TeZr6 pentagonal pyramids.
DOI: 10.17188/1737901
title: Materials Data on Fe6O7F5 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: 10.17188/1737902
title: Materials Data on CsNiN 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: 10.17188/1737903
title: Materials Data on Li2CrFeO4 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: 10.17188/1737904
title: Materials Data on Li11V6O5F19 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: 10.17188/1737905
title: Materials Data on CsV2P5O16 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: 10.17188/1737906
title: Materials Data on U2SnPt2 by Materials Project

description: U2Pt2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are two shorter (2.91 Å) and four longer (2.95 Å) U–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Pt–Sn bond lengths are 2.79 Å. Sn is bonded in a square co-planar geometry to four equivalent Pt atoms.
DOI: 10.17188/1737907
title: Materials Data on Cr2Ir2C by Materials Project

description: Cr2Ir2C is H-Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cr2Ir2C sheets oriented in the (0, 0, 1) direction. Cr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent C atoms. All Cr–Ir bond lengths are 2.61 Å. All Cr–C bond lengths are 1.96 Å. Ir is bonded to three equivalent Cr atoms to form distorted IrCr3 cuboctahedra that share corners with six equivalent IrCr3 cuboctahedra, corners with six equivalent CCr6 octahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with twelve equivalent IrCr3 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with two equivalent IrCr3 cuboctahedra.
DOI: 10.17188/1737908
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: 10.17188/1737910
title: Materials Data on YbO2 by Materials Project

description: YbO2 is Baddeleyite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.36 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.35 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the second O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the third O site, O is bonded to four Yb atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms.
DOI: 10.17188/1737911
title: Materials Data on Li2V3SbO8 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: 10.17188/1737912
title: Materials Data on ZrInAg2 by Materials Project

description: ZrAg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAg2In ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ag atoms. Both Zr–Ag bond lengths are 2.85 Å. Ag is bonded in a linear geometry to one Zr and one In atom. The Ag–In bond length is 2.84 Å. In is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1737913
title: Materials Data on Li3VSiO5 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: 10.17188/1737914
title: Materials Data on V9Ga2Sn by Materials Project

description: V9Ga2Sn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.32 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Sn bond lengths are 2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. The V–V bond length is 2.32 Å. Both V–Ga bond lengths are 2.70 Å. Both V–Sn bond lengths are 2.75 Å. In the third V site, V is bonded in a 6-coordinate geometry to six V and four Ga atoms. There are one shorter (2.33 Å) and four longer (2.99 Å) V–V bond lengths. There are two shorter (2.69 Å) and two longer (2.73 Å) V–Ga bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.31–2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) V–Ga bond lengths. Both V–Sn bond lengths are 2.75 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to four V, three Ga, and one Sn atom. There are one shorter (2.35 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.64 Å) and two longer (2.70 Å) V–Ga bond lengths. The V–Sn bond length is 2.76 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.54 Å) V–V bond lengths. Both V–Ga bond lengths are 2.69 Å. Both V–Sn bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. In the third Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent GaV12 cuboctahedra, and faces with eight equivalent GaV12 cuboctahedra. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share an edgeedge with one GaV12 cuboctahedra, edges with five equivalent SnV12 cuboctahedra, and faces with eight GaV12 cuboctahedra.
DOI: 10.17188/1737915
title: Materials Data on MnF3 by Materials Project

description: MnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Mn–F bond distances ranging from 1.85–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.
DOI: 10.17188/1737917
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.84 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.85 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.93 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.59 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1737918
title: Materials Data on Mn3O5F 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: 10.17188/1737919
title: Materials Data on DyAlNi4 by Materials Project

description: DyNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.17 Å. All Dy–Al bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.87 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Dy, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiDy4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Ni atoms.
DOI: 10.17188/1737920
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