cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307005
title: Materials Data on NaCu3O2 by Materials Project

description: NaCu3O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three Cu1+ atoms.
DOI: 10.17188/1307007
title: Materials Data on La4Al2O9 by Materials Project

description: La4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.07 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent LaO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.67 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with three equivalent LaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO7 hexagonal pyramids, corners with two equivalent LaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom.
DOI: 10.17188/1307008
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.08 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted edge-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms.
DOI: 10.17188/1307009
title: Materials Data on Na6Bi2B4AsO16 by Materials Project

description: Na6B4Bi2AsO16 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 BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.55 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.25 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 to three equivalent Na and one As atom to form edge-sharing ONa3As trigonal pyramids. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one B, and one Bi atom.
DOI: 10.17188/1307010
title: Materials Data on NaEuO2 by Materials Project

description: NaEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–O bond lengths are 2.56 Å. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Eu–O bond lengths are 2.37 Å. O2- is bonded to three equivalent Na1+ and three equivalent Eu3+ atoms to form a mixture of corner and edge-sharing ONa3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307014
title: Materials Data on Tm(HO)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: 10.17188/1307015
title: Materials Data on Na4Bi2O5 by Materials Project

description: Na4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.73 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.16 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three Na1+ and one Bi3+ atom to form ONa3Bi tetrahedra that share a cornercorner with one ONa3Bi tetrahedra, a cornercorner with one ONa2Bi2 trigonal pyramid, and an edgeedge with one ONa3Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form distorted ONa2Bi2 trigonal pyramids that share corners with two equivalent ONa3Bi tetrahedra and corners with two equivalent ONa2Bi2 trigonal pyramids.
DOI: 10.17188/1307016
title: Materials Data on La3Al5O12 by Materials Project

description: La3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.61 Å) La–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Al–O bond lengths are 1.81 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.98 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Al3+ atoms.
DOI: 10.17188/1307020
title: Materials Data on LiCr(PO3)4 by Materials Project

description: LiCr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.28 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 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 corners with two equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1307023
title: Materials Data on Li6Mn5Fe(BO3)6 (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: 10.17188/1307024
title: Materials Data on Li8MnFe7(BO3)8 (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: 10.17188/1307025
title: Materials Data on V6O5F19 by Materials Project

description: (VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.13 Å. There are a spread of V–F bond distances ranging from 1.77–2.05 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.36 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.06 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.81 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom.
DOI: 10.17188/1307028
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sr–I bond distances ranging from 3.29–3.31 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ca–I bond distances ranging from 3.12–3.22 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ca–I bond distances ranging from 3.14–3.19 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.
DOI: 10.17188/1307029
title: Materials Data on Ta2Nb3O12 by Materials Project

description: Ta2Nb3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There is one shorter (1.87 Å) and three longer (1.88 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Nb–O bond distances ranging from 1.87–1.90 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom.
DOI: 10.17188/1307044
title: Materials Data on Mn6O5F7 by Materials Project

description: Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are two shorter (2.05 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is one shorter (1.90 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.18 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.20 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are two shorter (2.01 Å) and one longer (2.07 Å) Mn–O bond lengths. There are one shorter (2.16 Å) and two longer (2.19 Å) Mn–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn+2.83+ atoms.