cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715217
title: Materials Data on Sr3Yb2(BO3)4 by Materials Project

description: Sr3Yb2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.13 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted corner-sharing YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.39–2.59 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second 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 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth 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 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Yb3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Yb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Yb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Yb3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Yb3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Yb3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Yb3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Yb3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Yb3+, and one B3+ atom.
DOI: 10.17188/1715218
title: Materials Data on K2MnP4(HO2)8 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: 10.17188/1715219
title: Materials Data on LiZn2Ag by Materials Project

description: LiAgZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Zn atoms. All Li–Ag bond lengths are 3.14 Å. All Li–Zn bond lengths are 2.72 Å. Ag is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Zn atoms. All Ag–Zn bond lengths are 2.72 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1715220
title: Materials Data on MgVBiO5 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: 10.17188/1715221
title: Materials Data on LiFe4(BO3)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: 10.17188/1715222
title: Materials Data on Rb2CoPb(NO2)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: 10.17188/1715223
title: Materials Data on BaMg6Cu by Materials Project

description: BaMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Cu atoms. There are a spread of Ba–Mg bond distances ranging from 3.32–3.65 Å. Both Ba–Cu bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, four Mg, and one Cu atom. There are two shorter (2.98 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.73 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Cu atoms. There are four shorter (3.35 Å) and two longer (3.47 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, seven Mg, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. Both Mg–Cu bond lengths are 2.95 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Cu is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1715224
title: Materials Data on Tb2(WO4)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: 10.17188/1715225
title: Materials Data on Li2Sc(PO4)2 by Materials Project

description: Li2Sc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sc, and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one P atom. In the third O site, O is bonded in a T-shaped geometry to one Li, one Sc, and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li and one P atom.
DOI: 10.17188/1715226
title: Materials Data on Sr4Fe6O13 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: 10.17188/1715227
title: Materials Data on BaCuRu5O11 by Materials Project

description: BaRu5CuO11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent CuO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. There are two inequivalent Ru+3.80+ sites. In the first Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent CuO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.04 Å) and two longer (2.07 Å) Ru–O bond lengths. Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (1.91 Å) and two longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.80+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ru+3.80+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.80+ atoms.
DOI: 10.17188/1715228
title: Materials Data on Nb3Zn2Bi3O14 by Materials Project

description: Nb3Zn2Bi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zn–O bond lengths are 2.10 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.92 Å) and six longer (2.72 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, two Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.
DOI: 10.17188/1715229
title: Materials Data on TiTeO3F2 by Materials Project

description: TiTeO3F2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two TiTeO3F2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three O2- and three F1- atoms to form corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ti–O bond distances ranging from 1.82–1.96 Å. There are a spread of Ti–F bond distances ranging from 1.86–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to three O2- and three F1- atoms to form corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ti–O bond distances ranging from 1.82–1.96 Å. There are a spread of Ti–F bond distances ranging from 1.86–2.05 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.
DOI: 10.17188/1715231
title: Materials Data on UH4(NO5)2 by Materials Project

description: UO2UO2(NO3)2(NO3)2(H2O)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules; two pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; eight water molecules; and two UO2(NO3)2 clusters. In each UO2(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and one N5+ atom.
DOI: 10.17188/1715232
title: Materials Data on Tc2GeW by Materials Project

description: WTc2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WTc2Ge ribbons oriented in the (1, 0, 0) direction. W2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both W–Tc bond lengths are 2.23 Å. Tc3- is bonded in a linear geometry to one W2+ and one Ge4+ atom. The Tc–Ge bond length is 2.37 Å. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1715234
title: Materials Data on Cr2P4Pb3O16 by Materials Project

description: Cr2Pb3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.75 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1715235
title: Materials Data on Ta4Te3N2 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: 10.17188/1715236
title: Materials Data on Ba4IrN4 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: 10.17188/1715237
title: Materials Data on V2NiP2(H4O7)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: 10.17188/1715239
title: Materials Data on Nb3P6WO24 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: 10.17188/1715240
title: Materials Data on Ba2GdTaO6 by Materials Project

description: Ba2GdTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.29 Å) and four longer (2.30 Å) Gd–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Ta5+ atom.
DOI: 10.17188/1715241
title: Materials Data on HoNiSn by Materials Project

description: HoNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. All Ho–Ni bond lengths are 2.94 Å. There are two shorter (3.11 Å) and four longer (3.24 Å) Ho–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Ni atoms.
DOI: 10.17188/1715242
title: Materials Data on VC4N2O11 by Materials Project

description: (VC3O8)2(N2)2(CO2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four carbon dioxide molecules, four water molecules, and four VC3O8 clusters. In each VC3O8 cluster, V4+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.