cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288085
title: Materials Data on Mg7VFeMo15O56 (SG:1) 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: 10.17188/1288086
title: Materials Data on Na3Mg4CrSi8(O11F)2 (SG: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: 10.17188/1288087
title: Materials Data on Fe3H4(OF4)2 by Materials Project

description: Fe3F8(H2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Fe–O bond lengths are 2.12 Å. All Fe–F bond lengths are 2.12 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms.
DOI: 10.17188/1288088
title: Materials Data on KZnSb by Materials Project

description: KZnSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. All K–Sb bond lengths are 3.77 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Zn–Sb bond lengths are 2.64 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1288089
title: Materials Data on CsVZn(PO3)6 by Materials Project

description: CsVZn(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.52 Å. V3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. Zn2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.65 Å) Zn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.25 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one V3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1288090
title: Materials Data on FeP2H2O9 by Materials Project

description: (FeP2(HO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one FeP2(HO4)2 framework. In the FeP2(HO4)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1288091
title: Materials Data on Sr5Nd5Cu(NiO5)4 (SG:1) 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: 10.17188/1288093
title: Materials Data on Cu3Mo2(HO5)2 (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: 10.17188/1288094
title: Materials Data on MnH4(SO6)2 (SG:62) 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: 10.17188/1288095
title: Materials Data on NiH16C2S3N6O7 (SG:11) 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: 10.17188/1288096
title: Materials Data on K3Nb4Mo4(PO4)12 (SG:1) 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: 10.17188/1288098
title: Materials Data on CoHO2 by Materials Project

description: CoOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 2.02 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Co3+ and one H1+ atom.
DOI: 10.17188/1288099
title: Materials Data on CoPH6NO5 (SG:31) 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: 10.17188/1288100
title: Materials Data on MnPH6NO5 by Materials Project

description: NH4MnPO4.H2O crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one MnPH2O5 sheet oriented in the (0, 0, 1) direction. In the MnPH2O5 sheet, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.14–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1288101
title: Materials Data on K2FeH4(SO5)2 (SG: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: 10.17188/1288102
title: Materials Data on KNiH9(CO5)2 (SG: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: 10.17188/1288103
title: Materials Data on FeH2C4N4Cl6O (SG:32) 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: 10.17188/1288104
title: Materials Data on NaFe2H3(SO4)2 (SG: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: 10.17188/1288105
title: Materials Data on Fe3H4(S2O9)2 (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: 10.17188/1288106
title: Materials Data on VZn2HO5 by Materials Project

description: VZn2HO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four VO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.49 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.30 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Zn2+ atoms to form distorted edge-sharing OVZn3 tetrahedra. In the second O2- site, O2- is bonded to three Zn2+ and one H1+ atom to form distorted edge-sharing OZn3H tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Zn2+ atoms.
DOI: 10.17188/1288110
title: Materials Data on Zr2Fe2F3 by Materials Project

description: Zr2Fe2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Fe2F3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four F atoms. The Zr–Fe bond length is 2.84 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.44 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three F atoms. The Zr–Fe bond length is 2.68 Å. There are a spread of Zr–F bond distances ranging from 2.09–2.35 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are one shorter (2.21 Å) and two longer (2.38 Å) Zr–F bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one F atom. The Fe–F bond length is 1.97 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 2.35 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Zr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the fourth F site, F is bonded in a 3-coordinate geometry to two Zr and one Fe atom.
DOI: 10.17188/1288111
title: Materials Data on K2ZnCr4(HO4)4 (SG: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: 10.17188/1288112
title: Materials Data on TiMnO3 by Materials Project

description: MnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.17 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent OTi2Mn2 tetrahedra, corners with two equivalent OTi3Mn trigonal pyramids, edges with two equivalent OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Mn2+ atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent OTi2Mn2 tetrahedra, corners with four equivalent OTi3Mn trigonal pyramids, an edgeedge with one OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids.
DOI: 10.17188/1288113
title: Materials Data on VH2SeO5 (SG: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: 10.17188/1288114
title: Materials Data on MgCoH16(ClO2)4 (SG: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: 10.17188/1288115
title: Materials Data on VPH5NO6 by Materials Project

description: VPHO6NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four ammonium molecules and one VPHO6 sheet oriented in the (0, 1, 0) direction. In the VPHO6 sheet, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–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 equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1288116
title: Materials Data on SrLaMnSbO6 by Materials Project

description: SrLaMnSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.89 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.94 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Mn–O bond distances ranging from 2.18–2.22 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one La3+, one Mn2+, and one Sb5+ atom to form distorted corner-sharing OSrLaMnSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mn2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, one La3+, one Mn2+, and one Sb5+ atom to form distorted corner-sharing OSrLaMnSb tetrahedra.
DOI: 10.17188/1288117
title: Materials Data on Cr2CdH14(NO2)4 (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