cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307316
title: Materials Data on Rb2CoO3 by Materials Project

description: Rb2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.03 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.01 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.
DOI: 10.17188/1307318
title: Materials Data on LiMnPH2O5 by Materials Project

description: LiMnPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (2.04 Å) Li–O bond length. 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 68°. There are a spread of Mn–O bond distances ranging from 2.11–2.31 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 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.
DOI: 10.17188/1307319
title: Materials Data on LiMnPO4 (SG:33) 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: 10.17188/1307320
title: Materials Data on LiMn3P3O11 (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: 10.17188/1307322
title: Materials Data on LiMn2(BO3)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: 10.17188/1307323
title: Materials Data on Li(CoO2)4 (SG:166) 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: 10.17188/1307324
title: Materials Data on LiMnP3HO10 (SG:13) 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: 10.17188/1307325
title: Materials Data on LiMn2P4H11O18 (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: 10.17188/1307333
title: Materials Data on Fe4O7F by Materials Project

description: Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. The Fe–F bond length is 2.04 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. The Fe–F bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1307334
title: Materials Data on Na4Fe2As(CO4)4 by Materials Project

description: Na4Fe2As(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom.
DOI: 10.17188/1307335
title: Materials Data on Na6V2O7 by Materials Project

description: Na6V2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with three VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.09 Å. In the sixth 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 2.25–2.42 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom.
DOI: 10.17188/1307336
title: Materials Data on Na6Ni2P(CO4)4 by Materials Project

description: Na6Ni2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Ni–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ni+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids.
DOI: 10.17188/1307337
title: Materials Data on Fe4O7F by Materials Project

description: Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is four shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.14 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.07 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1307341
title: Materials Data on V6O5F19 (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: 10.17188/1307342
title: Materials Data on LiMn3(BO3)3 (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: 10.17188/1307343
title: Materials Data on Li4Cr2Ni5O12 (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: 10.17188/1307344
title: Materials Data on Mn6O5F7 (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: 10.17188/1307345
title: Materials Data on LiFePH2O5 (SG:33) 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: 10.17188/1307346
title: Materials Data on Cr4OF11 (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: 10.17188/1307347
title: Materials Data on Li2Co4O7F (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: 10.17188/1307348
title: Materials Data on Co3(O2F)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: 10.17188/1307349
title: Materials Data on Mn2OF3 (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: 10.17188/1307350
title: Materials Data on Na3FeO4 (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: 10.17188/1307351
title: Materials Data on Li2Fe3F8 (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: 10.17188/1307352
title: Materials Data on Li2Mn3(BO3)3 (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: 10.17188/1307353
title: Materials Data on Li2Mn(PO3)4 (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: 10.17188/1307354
title: Materials Data on CaMnAs2(H3O5)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: 10.17188/1307355
title: Materials Data on Na2VO3 by Materials Project

description: Na2VO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent VO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Na–O bond distances ranging from 2.27–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.25–2.47 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of V–O bond distances ranging from 1.89–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–15°.
DOI: 10.17188/1307356
title: Materials Data on Mn2OF3 (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: 10.17188/1307357
title: Materials Data on V4OF11 (SG:3) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1307358
title: Materials Data on Na5CrO4 (SG:61) 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