cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301141
title: Materials Data on LiMnNbO4 by Materials Project

description: LiMnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnNb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids.
DOI: 10.17188/1301142
title: Materials Data on VCr2O6 (SG:60) 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: 10.17188/1301144
title: Materials Data on LaAsO4 by Materials Project

description: LaAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.58 Å) La–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one As5+ atom.
DOI: 10.17188/1301145
title: Materials Data on Li2MnBPO7 (SG:11) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301146
title: Materials Data on MnPO4 by Materials Project

description: MnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom.
DOI: 10.17188/1301147
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.
DOI: 10.17188/1301148
title: Materials Data on LuWO4 (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: 10.17188/1301149
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.82 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.63 Å. There are two 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 1.62–1.80 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 1.63–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom.
DOI: 10.17188/1301150
title: Materials Data on Li2MnH4(SO5)2 by Materials Project

description: Li2MnH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.29 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one S6+ atom.
DOI: 10.17188/1301151
title: Materials Data on Li2Ni2SbO6 (SG:64) 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: 10.17188/1301152
title: Materials Data on Ti2V(PO4)3 (SG:167) 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: 10.17188/1301153
title: Materials Data on Li2Fe3SbO8 (SG:186) 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: 10.17188/1301154
title: Materials Data on Mn5Co(PO4)6 (SG:146) 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: 10.17188/1301155
title: Materials Data on Sb4I2O5 by Materials Project

description: Sb4O5I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.09 Å. There are one shorter (3.26 Å) and one longer (3.56 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.51 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sb–I bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. I1- is bonded in a 8-coordinate geometry to four Sb3+ atoms.
DOI: 10.17188/1301156
title: Materials Data on Li2Cr3SbO8 (SG:186) 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: 10.17188/1301157
title: Materials Data on LiAgO by Materials Project

description: LiAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.96 Å) and two longer (2.10 Å) Li–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Li1+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing OLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.
DOI: 10.17188/1301158
title: Materials Data on TmClO by Materials Project

description: TmOCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TmOCl sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are three shorter (2.24 Å) and one longer (2.26 Å) Tm–O bond lengths. All Tm–Cl bond lengths are 2.77 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Tm3+ atoms.
DOI: 10.17188/1301159
title: Materials Data on ZnCrO4 by Materials Project

description: ZnCrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There is two shorter (1.64 Å) and two longer (1.71 Å) Cr–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr6+ and three Zn2+ atoms to form distorted edge-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Zn2+ atoms.
DOI: 10.17188/1301161
title: Materials Data on LiTi2Ni(PO5)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301162
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301163
title: Materials Data on NaAlF4 by Materials Project

description: NaAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.86 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.81 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom.
DOI: 10.17188/1301164
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. 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 Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.
DOI: 10.17188/1301165
title: Materials Data on Mg2FeO4 (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: 10.17188/1301166
title: Materials Data on Sb2(PO4)3 by Materials Project

description: Sb2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.67+ atom.
DOI: 10.17188/1301167
title: Materials Data on Li2Ni(PO3)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301169
title: Materials Data on Li3Ti(CuO2)4 by Materials Project

description: Li3Ti(CuO2)4 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 to six O2- atoms to form LiO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.09 Å) and two longer (2.70 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (1.98 Å) and two longer (2.07 Å) Ti–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.13 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Ti4+, and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted corner-sharing OLi2Cu3 trigonal bipyramids.