cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300075
title: Materials Data on Li2MnFe3O8 by Materials Project

description: Li2MnFe3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc 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 three equivalent MnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. All Li–O bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.79 Å) and three longer (1.99 Å) Li–O bond length. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.97 Å) and three longer (2.01 Å) Mn–O bond length. Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Fe+2.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.33+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.33+ atoms to form distorted corner-sharing OLiFe3 tetrahedra.
DOI: 10.17188/1300076
title: Materials Data on LiBiCSO7 by Materials Project

description: LiCBiSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.46 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.34 Å) C–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1300077
title: Materials Data on Li2TiVO5 (SG:129) 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: 10.17188/1300079
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 is Chalcostibite-derived structured and 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 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.10 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with three equivalent OLiMn2P trigonal pyramids and an edgeedge with one OLi2MnP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one P5+ atom to form distorted OLiMn2P trigonal pyramids that share corners with three equivalent OLi2MnP tetrahedra and an edgeedge with one OLiMn2P trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1300080
title: Materials Data on Li2Fe(BO2)5 by Materials Project

description: Li2Fe(BO2)5 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 to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1300081
title: Materials Data on Na3MnBAsO7 by Materials Project

description: Na3MnBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.34–2.84 Å. In the second 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 2.34–2.86 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one As5+ atom.
DOI: 10.17188/1300082
title: Materials Data on SmCuO3 by Materials Project

description: SmCuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.53 Å. Cu3+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cu3+ atoms to form distorted corner-sharing OSm2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1300083
title: Materials Data on Na6Fe2B4AsO16 by Materials Project

description: Na6Fe2B4AsO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Na and one As atom to form edge-sharing ONa3As trigonal pyramids.
DOI: 10.17188/1300084
title: Materials Data on SrSc2O4 by Materials Project

description: SrSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.
DOI: 10.17188/1300085
title: Materials Data on Rb2S2O7 by Materials Project

description: Rb2S2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.14 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom.
DOI: 10.17188/1300086
title: Materials Data on Li3V5O14 (SG:157) 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: 10.17188/1300087
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.46 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–2.04 Å. In the third Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom.
DOI: 10.17188/1300088
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.05 Å. In the third V3+ site, V3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.48 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.80–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the third Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms.
DOI: 10.17188/1300092
title: Materials Data on Li3Fe(CoO2)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: 10.17188/1300093
title: Materials Data on Na6Mn2B4AsO16 by Materials Project

description: Na6Mn2B4AsO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. Mn+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+4.50+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.
DOI: 10.17188/1300095
title: Materials Data on Li2FeNi3O8 (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: 10.17188/1300096
title: Materials Data on Ti2Mn3Fe3O16 (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