cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318928
title: Materials Data on MgFe2(SiO3)4 (SG:29) 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: 10.17188/1318929
title: Materials Data on YBiO3 by Materials Project

description: BiYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one yttrium molecule and one BiO3 framework. In the BiO3 framework, Bi3+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.20 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1318930
title: Materials Data on CaFeP2O7 (SG:14) 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: 10.17188/1318931
title: Materials Data on AlBiSe4 (SG:112) 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: 10.17188/1318932
title: Materials Data on BaMo4O7 (SG:186) 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: 10.17188/1318933
title: Materials Data on La2ZnBiO6 by Materials Project

description: La2ZnBiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La+2.50+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All La–O bond lengths are 2.35 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zn–O bond lengths are 2.12 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a 3-coordinate geometry to one La+2.50+, one Zn2+, and one Bi5+ atom.
DOI: 10.17188/1318934
title: Materials Data on CaLa2TiO6 by Materials Project

description: CaLa2TiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Ca–O bond lengths are 2.30 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.73 Å) La–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Ti–O bond lengths are 1.99 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Ti4+ atom.
DOI: 10.17188/1318935
title: Materials Data on Ba2W3O7 (SG:47) 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: 10.17188/1318936
title: Materials Data on Ba2V3O7 by Materials Project

description: Ba2V3O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2V3O7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.95–1.97 Å. In the third V+3.33+ site, V+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.80–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one V+3.33+ atom.
DOI: 10.17188/1318937
title: Materials Data on VF4 by Materials Project

description: VF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluorovanadium molecules. V4+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.79–1.81 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1318938
title: Materials Data on MgSbO3 by Materials Project

description: MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the second Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–83°. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 2.23–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra.
DOI: 10.17188/1318939
title: Materials Data on Mg2CuSbO6 by Materials Project

description: Mg2CuSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.55 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cu–O bond distances ranging from 1.86–2.53 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Cu3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mg2+, one Cu3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form distorted OMg2Cu2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Cu2 trigonal pyramids.
DOI: 10.17188/1318940
title: Materials Data on Mg(FeN)2 by Materials Project

description: Mg(FeN)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Mg(FeN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Mg–N bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. In the second Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1318941
title: Materials Data on TiZnO2 (SG:12) 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: 10.17188/1318942
title: Materials Data on Mn(ZnN)2 by Materials Project

description: Mn(ZnN)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.87–1.97 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.87 Å) and one longer (1.96 Å) Mn–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.97–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.97–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids.
DOI: 10.17188/1318943
title: Materials Data on MgSnO2 by Materials Project

description: MgSnO2 is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.17 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form corner-sharing OMg3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sn2+ atom.
DOI: 10.17188/1318944
title: Materials Data on La2VZnO6 by Materials Project

description: La2VZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All V–O bond lengths are 1.96 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zn–O bond lengths are 2.10 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one V4+, and one Zn2+ atom.
DOI: 10.6084/m9.figshare.13669118.v1
title: Master.csv

description: Soil total, available, and microbial concentrations of carbon and nitrogen were assessed. Soil moisture and stable nitrogen isotopic ratios were assessed.
DOI: 10.6084/m9.figshare.13669118
title: Master.csv

description: Soil total, available, and microbial concentrations of carbon and nitrogen were assessed. Soil moisture and stable nitrogen isotopic ratios were assessed.
DOI: 10.17188/1318945
title: Materials Data on MoO2 by Materials Project

description: MoO2 is Hydrophilite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1318946
title: Materials Data on CaV2O5 (SG:59) 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: 10.18112/openneuro.ds003495.v1.0.0
title: dStreamUpgrade
DOI: 10.17188/1318947
title: Materials Data on La2ZnCrO6 by Materials Project

description: La2CrZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Cr–O bond lengths are 1.95 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zn–O bond lengths are 2.09 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Cr4+, and one Zn2+ atom.
DOI: 10.17188/1318948
title: Materials Data on La2MnZnO6 (SG:148) 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: 10.17188/1318949
title: Materials Data on La2MgCrO6 (SG:148) 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: 10.17188/1318950
title: Materials Data on YVO3 by Materials Project

description: YVO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent VO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. All V–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one V3+ atom to form a mixture of distorted corner and edge-sharing OY3V tetrahedra.
DOI: 10.17188/1318952
title: Materials Data on La2MgFeO6 (SG:148) 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: 10.17188/1318953
title: Materials Data on La2MoO6 by Materials Project

description: La2MoO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.97 Å. Mo6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mo–O bond lengths are 1.93 Å. O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and one Mo6+ atom.
DOI: 10.17188/1318954
title: Materials Data on NiO2 by Materials Project

description: NiO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.85 Å) and one longer (1.90 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra and edges with four equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ni4+ atoms.