cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718331
title: Materials Data on Sm3HfSb5 by Materials Project

description: Sm3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Sm3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbSm5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Sm3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.17 Å.
DOI: 10.17188/1718332
title: Materials Data on LiV3P2(HO3)4 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: 10.17188/1718333
title: Materials Data on YbBeNF6 by Materials Project

description: BeYbNF6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one BeYbNF6 sheet oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. Yb3+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.14–2.67 Å. N1+ is bonded in a water-like geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one Yb3+ atom.
DOI: 10.17188/1718334
title: Materials Data on Li4Mn3Nb2Cr3O16 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: 10.17188/1718335
title: Materials Data on SrWO2 by Materials Project

description: SrWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Sr–O bond lengths. W2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.21 Å. O2- is bonded to three equivalent Sr2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing OSr3W2 trigonal bipyramids.
DOI: 10.17188/1718336
title: Materials Data on V3Pb2O9 by Materials Project

description: Pb2V3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.67+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.67+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms.
DOI: 10.17188/1718337
title: Materials Data on LiNi2OF3 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: 10.17188/1718338
title: Materials Data on Ag2S by Materials Project

description: Ag2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.71 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Ag1+ atoms.
DOI: 10.17188/1718339
title: Materials Data on Li4(CoO2)9 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: 10.17188/1718340
title: Materials Data on LiFeBO3 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: 10.17188/1718341
title: Materials Data on K2Cr2Cd(H2O5)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: 10.17188/1718342
title: Materials Data on Ca8Ti2Mn6O21 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: 10.17188/1718343
title: Materials Data on VW2C3 by Materials Project

description: VW2C3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. V4+ is bonded to six C4- atoms to form VC6 octahedra that share corners with two equivalent VC6 octahedra, corners with four equivalent WC6 octahedra, edges with two equivalent VC6 octahedra, and edges with ten equivalent WC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.12 Å) and two longer (2.16 Å) V–C bond lengths. W4+ is bonded to six C4- atoms to form WC6 octahedra that share corners with two equivalent VC6 octahedra, corners with four equivalent WC6 octahedra, edges with five equivalent VC6 octahedra, and edges with seven equivalent WC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–C bond distances ranging from 2.15–2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V4+ and four equivalent W4+ atoms to form a mixture of corner and edge-sharing CV2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to two equivalent V4+ and four equivalent W4+ atoms to form a mixture of corner and edge-sharing CV2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1718344
title: Materials Data on K3Si3N5 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: 10.17188/1718345
title: Materials Data on Ag2HgI4 by Materials Project

description: Ag2HgI4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Ag–I bond lengths are 2.86 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent AgI4 tetrahedra. All Hg–I bond lengths are 2.87 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Hg2+ atom.
DOI: 10.17188/1718346
title: Materials Data on Ba2GaSe4 by Materials Project

description: Ba2GaSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se+1.75- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three GaSe4 tetrahedra, edges with two equivalent BaSe7 pentagonal bipyramids, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ga–Se bond distances ranging from 2.40–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe7 pentagonal bipyramids and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Ba2+ and one Ga3+ atom to form distorted SeBa5Ga octahedra that share corners with two equivalent SeBa5Ga octahedra, a cornercorner with one SeBa4Ga trigonal bipyramid, and edges with two equivalent SeBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the seventh Se+1.75- site, Se+1.75- is bonded to four Ba2+ and one Ga3+ atom to form distorted SeBa4Ga trigonal bipyramids that share a cornercorner with one SeBa5Ga octahedra, corners with two equivalent SeBa4Ga trigonal bipyramids, and edges with two equivalent SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.
DOI: 10.17188/1718347
title: Materials Data on Ca8TiMn7O23 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: 10.17188/1718348
title: Materials Data on Gd(ReO5)3 by Materials Project

description: Gd(ReO5)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Gd atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one Re atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Gd and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Gd atom.
DOI: 10.17188/1718350
title: Materials Data on Ge7O23 by Materials Project

description: (Ge7O16)2(O2)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of seven water molecules and one Ge7O16 framework. In the Ge7O16 framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There is three shorter (1.83 Å) and three longer (2.03 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four equivalent O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.76 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 trigonal non-coplanar geometry to three equivalent Ge atoms.
DOI: 10.17188/1718351
title: Materials Data on H9C8NO9 by Materials Project

description: (CO)2(H(CO)2)3NH6O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 51847-23-5 molecules, sixteen formaldehyde molecules, and twenty-four methanol with formaldehyde molecules.
DOI: 10.17188/1718352
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1718353
title: Materials Data on Ba2PtAu by Materials Project

description: Ba2PtAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Au atoms. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Pt bond lengths. All Ba–Au bond lengths are 3.39 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Ba–Pt bond lengths are 3.39 Å. There are two shorter (3.41 Å) and one longer (3.48 Å) Ba–Au bond lengths. Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.04 Å. Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms.
DOI: 10.17188/1718354
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: 10.17188/1718355
title: Materials Data on KMg(H2Cl)3 by Materials Project

description: MgH2K3Mg2H10Cl9(H2)3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of sixteen hydrogen molecules, four mgh2 molecules, and one K3Mg2H10Cl9 framework. In the K3Mg2H10Cl9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (3.12 Å) and two longer (3.25 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H and three Cl1- atoms. The K–H bond length is 2.59 Å. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. Mg2+ is bonded in a distorted trigonal planar geometry to two H and one Cl1- atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Mg–H bond length. The Mg–Cl bond length is 2.43 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K1+ and one Mg2+ atom. In the second H site, H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.35 Å) and one longer (2.03 Å) H–Cl bond length. In the third H site, H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.34 Å) and one longer (1.99 Å) H–Cl bond length. In the fourth H site, H is bonded in a single-bond geometry to one Mg2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one H atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent H atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one H atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H atom.
DOI: 10.17188/1718356
title: Materials Data on LiCoF2 by Materials Project

description: LiCoF2 is Caswellsilverite structured and crystallizes in the trigonal R-3m 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 CoF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–F bond lengths are 2.02 Å. Co1+ is bonded to six equivalent F1- atoms to form distorted CoF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Co–F bond lengths are 2.30 Å. F1- is bonded to three equivalent Li1+ and three equivalent Co1+ atoms to form a mixture of corner and edge-sharing FLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1718357
title: Materials Data on VH20S2(NO7)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: 10.17188/1718358
title: Materials Data on V2Sn(PO4)3 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: 10.17188/1718360
title: Materials Data on Pr2AgSb3 by Materials Project

description: (PrSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Pr–Sb bond length is 2.72 Å. Sb+2.33- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1718361
title: Materials Data on YbTmPd2 by Materials Project

description: YbTmPd2 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 Pd atoms. All Yb–Pd bond lengths are 3.00 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tm–Pd bond lengths are 3.00 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Tm atoms.