cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286042
title: Materials Data on K4MoO8 by Materials Project

description: K4MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.60–3.04 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.56–3.31 Å. In the third K site, K is bonded in a 2-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.10 Å. There are eight inequivalent O sites. In the first O site, O is bonded to three K and one O atom to form distorted corner-sharing OK3O trigonal pyramids. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the third O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two O atoms. The O–O bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to four K and one Mo atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.54 Å. In the eighth O site, O is bonded to five K, one Mo, and one O atom to form distorted OK5MoO pentagonal bipyramids that share corners with two equivalent OK5MoO pentagonal bipyramids and corners with three equivalent OK3O trigonal pyramids.
DOI: 10.17188/1286044
title: Materials Data on Sn(WO3)18 (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: 10.17188/1286046
title: Materials Data on Mn9(Cu3O10)2 (SG: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: 10.17188/1286047
title: Materials Data on Li13Mn21O48 (SG: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: 10.17188/1286049
title: Materials Data on Fe5SiO8 by Materials Project

description: Fe5SiO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten FeO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with ten FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to five Fe+2.40+ atoms to form edge-sharing OFe5 square pyramids.
DOI: 10.17188/1286050
title: Materials Data on Ti3Fe5O12 (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: 10.17188/1286052
title: Materials Data on Fe14Ni11O32 (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: 10.17188/1286053
title: Materials Data on La2(WO3)19 (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: 10.17188/1286054
title: Materials Data on La12Mn11O36 (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: 10.17188/1286055
title: Materials Data on Fe2NiO4 (SG: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: 10.17188/1286057
title: Materials Data on La9Mn10O30 (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: 10.17188/1286058
title: Materials Data on Li3Mn8O16 (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: 10.17188/1286059
title: Materials Data on Fe2O3 (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: 10.17188/1286060
title: Materials Data on La5Mn5O16 (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: 10.17188/1286062
title: Materials Data on Fe43O64 (SG:5) 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: 10.17188/1286063
title: Materials Data on Mg11(Fe15O28)2 (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: 10.17188/1286064
title: Materials Data on KW5O13 (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: 10.17188/1286065
title: Materials Data on VZn2O4 (SG:74) 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: 10.17188/1286066
title: Materials Data on La14Mn15O48 (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: 10.17188/1286068
title: Materials Data on Ti7Fe13O30 (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: 10.17188/1286069
title: Materials Data on LiMnO2 (SG: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: 10.17188/1286070
title: Materials Data on NaH8SNO6 (SG:19) 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: 10.17188/1286071
title: Materials Data on Cd(FeO2)2 (SG:156) 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: 10.17188/1286072
title: Materials Data on Li2(NiO2)21 (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: 10.17188/1286075
title: Materials Data on Li17(WO3)19 (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: 10.17188/1286078
title: Materials Data on Mo5(O4F)3 by Materials Project

description: Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å. The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.
DOI: 10.17188/1286079
title: Materials Data on BaFeO3 by Materials Project

description: BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.64 Å. In the third Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.84 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (1.85 Å) and three longer (2.28 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ba and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to four Ba and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba and one Fe atom.
DOI: 10.17188/1286080
title: Materials Data on CuH16(ClO8)2 by Materials Project

description: Cu(H2O)6(H2O)2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two copper hexahydrate molecules, four water molecules, and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1286083
title: Materials Data on CaP3H10NO12 by Materials Project

description: CaP3(HO5)2NH4(H2O)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four ammonium molecules, eight water molecules, and one CaP3(HO5)2 framework. In the CaP3(HO5)2 framework, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom.
DOI: 10.17188/1286084
title: Materials Data on MgV3O8 (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: 10.17188/1286086
title: Materials Data on Mg2Fe2O5 (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: 10.17188/1286089
title: Materials Data on NaFe8F24 (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