cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296140
title: Materials Data on Sb(PO3)4 by Materials Project

description: Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.39 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.
DOI: 10.17188/1296142
title: Materials Data on Sn(PO3)3 by Materials Project

description: Sn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.19–2.32 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.51 Å) and two longer (1.61 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1296143
title: Materials Data on HS2IO8 by Materials Project

description: HS2O8I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HS2O8I sheets oriented in the (1, 0, 0) direction. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.36 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.02 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.04 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S5+ atom. I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1296144
title: Materials Data on Na5GaO4 by Materials Project

description: Na5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.36–2.83 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 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fourth 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 2.37–2.45 Å. In the fifth 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 2.25–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.
DOI: 10.17188/1296145
title: Materials Data on Li3V4O11F by Materials Project

description: Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.
DOI: 10.17188/1296148
title: Materials Data on Li12Fe5O16 (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: 10.17188/1296150
title: Materials Data on NaMn10O20 (SG:88) 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: 10.17188/1296151
title: Materials Data on Na11Mn13O32 (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: 10.17188/1296152
title: Materials Data on Li10Fe3Co7O20 (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: 10.17188/1296155
title: Materials Data on NaNi3O4 (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: 10.17188/1296156
title: Materials Data on Li6Fe5SbO12 by Materials Project

description: Li6Fe5SbO12 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with five FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (2.07 Å) and two longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with six equivalent FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.11 Å) and four longer (2.21 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. 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 equivalent Fe3+, and one Sb3+ atom. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and edges with nine OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and edges with nine OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb3+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and an edgeedge with one OLiFe2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–62°.
DOI: 10.17188/1296157
title: Materials Data on LiVTe(WO6)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: 10.17188/1296160
title: Materials Data on Li6NbFe5O12 (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: 10.17188/1296161
title: Materials Data on Li5V2OF11 (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: 10.17188/1296162
title: Materials Data on V3O5F3 (SG:9) 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: 10.17188/1296166
title: Materials Data on Li2Ni3SnO8 (SG:96) 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: 10.17188/1296167
title: Materials Data on Li11Ti12(NiO8)4 (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: 10.17188/1296168
title: Materials Data on LiFeO3 (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: 10.17188/1296169
title: Materials Data on Na11Mn24O48 (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: 10.17188/1296170
title: Materials Data on Na2Li4Mn2C4SO16 (SG:70) 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: 10.17188/1296171
title: Materials Data on Na2Li4Ni2C4SO16 (SG:70) 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: 10.17188/1296173
title: Materials Data on Na2Li4Co2C4SO16 (SG:70) 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: 10.17188/1296174
title: Materials Data on V2OF5 (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: 10.17188/1296176
title: Materials Data on Li4Mn2V3O12 (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: 10.17188/1296177
title: Materials Data on Na9Ni11O20 (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: 10.17188/1296179
title: Materials Data on VP2H8(NO4)2 by Materials Project

description: (NH4)2VOP2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonium molecules and one V(PO4)2 sheet oriented in the (1, 0, 0) direction. In the V(PO4)2 sheet, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. The O–V bond length is 1.64 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. Both O–P bond lengths are 1.65 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å.
DOI: 10.17188/1296180
title: Materials Data on Na7(NiO2)10 (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