cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307156
title: Materials Data on Na2Cr4O13 by Materials Project

description: Na2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.04 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.81 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.77 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1307157
title: Materials Data on Mn2O3F (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: 10.17188/1307158
title: Materials Data on Li4Co2Ni3O10 (SG:10) 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: 10.17188/1307159
title: Materials Data on Fe5O7F3 (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307160
title: Materials Data on LiV2P4(HO8)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: 10.17188/1307162
title: Materials Data on Na2Sb4O11 by Materials Project

description: Na2Sb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.66 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to seven O2- atoms to form distorted SbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with two SbO7 pentagonal bipyramids, and edges with four SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.42 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. All Sb–O bond lengths are 2.03 Å. In the third Sb5+ site, Sb5+ is bonded to seven O2- atoms to form distorted SbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO7 pentagonal bipyramids, and edges with four equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Sb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra.
DOI: 10.17188/1307175
title: Materials Data on Fe3O5F (SG:10) 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: 10.17188/1307176
title: Materials Data on Fe2O3F (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307177
title: Materials Data on Co3(OF2)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: 10.17188/1307178
title: Materials Data on LiCo2OF5 (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: 10.17188/1307179
title: Materials Data on LiCu2PO4 by Materials Project

description: LiCu2PO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom.
DOI: 10.17188/1307180
title: Materials Data on Na(Bi3O5)4 by Materials Project

description: Na(Bi3O5)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Na–O bond lengths are 2.44 Å. There are three inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.48 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.48 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one NaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Bi+3.25+ atoms to form distorted corner-sharing ONaBi3 tetrahedra.
DOI: 10.17188/1307181
title: Materials Data on Li4Mn3O8 (SG:155) 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: 10.17188/1307182
title: Materials Data on Na4Bi2O5 by Materials Project

description: Na4Bi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO4 trigonal pyramid. There are three shorter (2.32 Å) and one longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.45–2.59 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO5 square pyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form distorted ONa5Bi octahedra that share edges with two equivalent ONa5Bi octahedra and edges with three equivalent ONa4Bi square pyramids. In the second O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form edge-sharing ONa4Bi square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Bi3+ atoms.
DOI: 10.17188/1307185
title: Materials Data on Li2Cu(PO3)3 by Materials Project

description: Li2Cu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.15–2.55 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 LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1307187
title: Materials Data on H4WNCl6 by Materials Project

description: WCl6NH4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four tungsten(vi) chloride molecules.
DOI: 10.17188/1307188
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.99 Å. There are three shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.11 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 1.89 Å. All Fe–F bond lengths are 2.10 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.12 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1307189
title: Materials Data on Li4FeSb(TeO6)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: 10.17188/1307190
title: Materials Data on LiVF4 (SG:15) 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: 10.17188/1307191
title: Materials Data on Li3Cr2(NiO4)2 (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: 10.17188/1307192
title: Materials Data on Fe3O5F (SG:4) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307193
title: Materials Data on Co3OF5 (SG:38) 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: 10.17188/1307194
title: Materials Data on LiVCoO4 (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: 10.17188/1307195
title: Materials Data on Fe2O3F (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: 10.17188/1307196
title: Materials Data on LiMnSiO4 (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: 10.17188/1307197
title: Materials Data on Li3Mn2Cr2O8 (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: 10.17188/1307198
title: Materials Data on Fe2O3F (SG:38) 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: 10.17188/1307199
title: Materials Data on FeOF (SG:40) 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: 10.17188/1307200
title: Materials Data on Li2VP2HO8 (SG:4) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations