cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739092
title: Materials Data on Ba2B5BrO9 by Materials Project

description: Ba2B5O9Br crystallizes in the orthorhombic Pnn2 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 six O2- and two Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.97 Å. There are one shorter (3.10 Å) and one longer (3.18 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.33 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Ba–Br bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.51 Å. 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 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms.
DOI: 10.17188/1739094
title: Materials Data on CaSbAs2SeO7 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: 10.17188/1739095
title: Materials Data on SrSn7N10 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: 10.17188/1739096
title: Materials Data on GaGe2H5CNO6 by Materials Project

description: GaGe2NH3O6CH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one GaGe2NH3O6 ribbon oriented in the (0, 0, 1) direction. In the GaGe2NH3O6 ribbon, Ga2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.06–2.53 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.58–1.94 Å. In the second Ge3+ site, Ge3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.98–2.51 Å. N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ga2+, one Ge3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ge3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ge3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ga2+ and one Ge3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ge3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ga2+ and one Ge3+ atom.
DOI: 10.17188/1739097
title: Materials Data on LiLa2TiO6 by Materials Project

description: LiLa2TiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are two shorter (2.12 Å) and four longer (2.15 Å) Li–O bond lengths. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent La, and one Ti atom. In the second O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent La, and one Ti atom. In the third O site, O is bonded in a 4-coordinate geometry to one Li, two equivalent La, and one Ti atom.
DOI: 10.17188/1739098
title: Materials Data on Li4Co5SnO12 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: 10.17188/1739099
title: Materials Data on SnTe4Pb3 by Materials Project

description: Pb3SnTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (3.27 Å) and one longer (3.28 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four equivalent PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.27 Å) and two longer (3.30 Å) Pb–Te bond lengths. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent SnTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.25 Å) and four longer (3.27 Å) Sn–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Pb2+ and one Sn2+ atom to form a mixture of edge and corner-sharing TeSnPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Sn2+ atoms to form TeSn4Pb2 octahedra that share corners with six TeSn4Pb2 octahedra and edges with twelve TeSnPb5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TeSn4Pb2 octahedra and edges with twelve TeSnPb5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739100
title: Materials Data on K3Ce by Materials Project

description: (K)3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cerium molecules and six potassium molecules.
DOI: 10.17188/1739101
title: Materials Data on Ca7PtN6 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: 10.17188/1739102
title: Materials Data on Eu2(BiPd)3 by Materials Project

description: Eu2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Bi atom. The Eu–Pd bond length is 2.52 Å. The Eu–Bi bond length is 3.18 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Eu and one Bi atom. The Pd–Bi bond length is 2.68 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.58 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Eu and one Pd atom. In the second Bi site, Bi is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1739104
title: Materials Data on Sr3W2O9 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: 10.17188/1739105
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Mg and three equivalent Si atoms. All Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded to three equivalent Mg and three equivalent Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. All Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1739106
title: Materials Data on Li4Fe2Co3Ni3O16 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: 10.17188/1739107
title: Materials Data on Li2CrPO4F 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: 10.17188/1739108
title: Materials Data on V4OF11 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: 10.17188/1739109
title: Materials Data on Li2(FeO2)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: 10.17188/1739110
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.15 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1739111
title: Materials Data on V3O5F 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: 10.17188/1739112
title: Materials Data on K2PbCl5 by Materials Project

description: K2PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.44 Å. Pb is bonded to seven Cl atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.76–2.89 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Pb atom to form ClK4Pb trigonal bipyramids that share corners with nine ClK4Pb trigonal bipyramids, corners with eight equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, edges with two equivalent ClK2Pb2 trigonal pyramids, and a faceface with one ClK4Pb trigonal bipyramid. In the second Cl site, Cl is bonded to two equivalent K and two equivalent Pb atoms to form ClK2Pb2 trigonal pyramids that share corners with eight ClK4Pb trigonal bipyramids, corners with six equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, and an edgeedge with one ClK2Pb2 trigonal pyramid. In the third Cl site, Cl is bonded to four equivalent K and one Pb atom to form ClK4Pb trigonal bipyramids that share corners with nine ClK4Pb trigonal bipyramids, corners with four equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, edges with four equivalent ClK2Pb2 trigonal pyramids, and a faceface with one ClK4Pb trigonal bipyramid. In the fourth Cl site, Cl is bonded to four equivalent K and one Pb atom to form distorted ClK4Pb trigonal bipyramids that share corners with ten ClK4Pb trigonal bipyramids, corners with four equivalent ClK2Pb2 trigonal pyramids, edges with six ClK4Pb trigonal bipyramids, and edges with four equivalent ClK2Pb2 trigonal pyramids.
DOI: 10.17188/1739114
title: Materials Data on CaSiO4 by Materials Project

description: CaSiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ca and two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms.
DOI: 10.17188/1739115
title: Materials Data on La(CoB)4 by Materials Project

description: La(CoB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of La–B bond distances ranging from 2.82–3.31 Å. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Co–B bond distances ranging from 2.00–2.52 Å. B3- is bonded in a 5-coordinate geometry to three equivalent La3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1739116
title: Materials Data on NaHfScO4 by Materials Project

description: NaScHfO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.76 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent HfO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent HfO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Hf–O bond distances ranging from 2.07–2.12 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Hf4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Hf4+ atoms to form distorted edge-sharing ONa2Hf2Sc square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Hf4+ atom to form distorted edge-sharing ONa2HfSc2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Hf4+ atom.
DOI: 10.17188/1739117
title: Materials Data on CoBP2HPbO9 by Materials Project

description: CoBPbP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.18 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.21 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 CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom.