cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686516
title: Materials Data on V2FeTe4 by Materials Project

description: FeV2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent FeTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–Te bond distances ranging from 2.69–2.78 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent FeTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.69–2.79 Å. Fe3+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent FeTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–Te bond distances ranging from 2.63–2.76 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Fe3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1686517
title: Materials Data on LiIn2 by Materials Project

description: LiIn2 is Calaverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded to six equivalent In atoms to form edge-sharing LiIn6 octahedra. All Li–In bond lengths are 2.87 Å. In is bonded in a 3-coordinate geometry to three equivalent Li atoms.
DOI: 10.17188/1686518
title: Materials Data on AgSbTe2 by Materials Project

description: AgSbTe2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ag–Te bond lengths are 3.22 Å. Sb3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sb–Te bond lengths are 3.27 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Ag1+ and four equivalent Sb3+ atoms.
DOI: 10.17188/1686519
title: Materials Data on SrCoO3 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: 10.17188/1686520
title: Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project

description: Ba3SrMg2(Si2O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1686521
title: Materials Data on Li2TiV3O8 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: 10.17188/1686523
title: Materials Data on V6AgO15 by Materials Project

description: AgV6O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the second V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.82 Å. In the third V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.84 Å. In the fourth V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.94 Å. In the fifth V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.83 Å. In the sixth V+4.83+ site, V+4.83+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.88 Å. Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.83+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.83+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two equivalent V+4.83+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.83+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to two equivalent V+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Ag1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom.
DOI: 10.17188/1686525
title: Materials Data on WO2 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: 10.17188/1686527
title: Materials Data on Ba(WO3)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
DOI: 10.17188/1686528
title: Materials Data on Ba4Cu3SeO6 by Materials Project

description: Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1686529
title: Materials Data on Li5Co3(NiO5)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: 10.17188/1686530
title: Materials Data on Li5Cu5(NiO6)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: 10.17188/1686531
title: Materials Data on CeP2(NO4)2 by Materials Project

description: Ce(PO4)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ce(PO4)2 framework. In the Ce(PO4)2 framework, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom.
DOI: 10.17188/1686533
title: Materials Data on Mg2Nb2CrO8 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: 10.17188/1686534
title: Materials Data on TiCrCuS4 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: 10.17188/1686536
title: Materials Data on La2AlIn by Materials Project

description: La2InAl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one La2InAl ribbon oriented in the (1, 1, 0) direction. La is bonded in a linear geometry to one In and one Al atom. The La–In bond length is 3.02 Å. The La–Al bond length is 2.88 Å. In is bonded in a linear geometry to two equivalent La atoms. Al is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1686537
title: Materials Data on K4CrO4 by Materials Project

description: K4CrO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.07 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.71 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two equivalent KO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.66–2.85 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Cr4+ atom to form distorted edge-sharing OK5Cr octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Cr4+ atom.
DOI: 10.17188/1686538
title: Materials Data on Mo3C2 by Materials Project

description: Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo3C2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.11 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686539
title: Materials Data on BaMg6C by Materials Project

description: BaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing BaBa2Mg10 cuboctahedra. Both Ba–Ba bond lengths are 3.67 Å. There are a spread of Ba–Mg bond distances ranging from 3.52–4.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Ba and two equivalent C atoms. Both Mg–C bond lengths are 2.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. Both Mg–Mg bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1686540
title: Materials Data on Ba3Y3N5 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: 10.17188/1686541
title: Materials Data on RbN by Materials Project

description: RbN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent N1- atoms. All Rb–N bond lengths are 3.14 Å. N1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1686542
title: Materials Data on Re3S4O9 by Materials Project

description: Re3S4O3(O2)3 is High-temperature superconductor structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrogen peroxide molecules and three Re3S4O3 clusters. In each Re3S4O3 cluster, Re6+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are three shorter (2.39 Å) and one longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. O2- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1686543
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: 10.17188/1686544
title: Materials Data on Co3B7ClO13 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: 10.17188/1686545
title: Materials Data on V2Pb2O7 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: 10.17188/1686546
title: Materials Data on Nd5(BO3)4 by Materials Project

description: Nd5(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.67 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.40+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.40+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd+2.40+ and one B3+ atom.