cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306861
title: Materials Data on Li3Mn2P4HO14 by Materials Project

description: Li3Mn2P4HO14 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 distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.06 Å. In the second 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 2.12–2.59 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.44–1.83 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.31–1.91 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar 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.
DOI: 10.17188/1306863
title: Materials Data on Li3Cr2(PO4)3 (SG:5) 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: 10.17188/1306864
title: Materials Data on LiFeOF2 (SG:7) 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: 10.17188/1306865
title: Materials Data on Li8FeO5F (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: 10.17188/1306866
title: Materials Data on Li4FeO3F by Materials Project

description: Li4FeO3F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. The Li–F bond length is 2.04 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 2.10 Å. Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with sixteen LiO3F tetrahedra. All Fe–O bond lengths are 1.87 Å. The Fe–F bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom.
DOI: 10.17188/1306870
title: Materials Data on Cr4OF11 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306872
title: Materials Data on Li2Cr(PO4)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306873
title: Materials Data on LiMnO2 (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: 10.17188/1306875
title: Materials Data on LiVP4(H2O7)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306876
title: Materials Data on Na6Co2C4SO16 by Materials Project

description: Na6Co2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with six equivalent NaO6 octahedra. All Co–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co2+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1306879
title: Materials Data on HgH10N2Cl4O by Materials Project

description: (HgCl3)2(NH4)4(H2O)2Cl2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of eight ammonium molecules, four hydrochloric acid molecules, four water molecules, and two HgCl3 clusters. In each HgCl3 cluster, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.86 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1306880
title: Materials Data on Tm2TeO6 by Materials Project

description: Tm2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.57 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Tm–O bond distances ranging from 2.24–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TmO7 hexagonal pyramids and edges with two equivalent TmO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Tm3+ and one Te6+ atom to form distorted corner-sharing OTm3Te tetrahedra.
DOI: 10.17188/1306882
title: Materials Data on Li4Fe3P4(HO8)2 by Materials Project

description: Li4Fe3P4(HO8)2 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 trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 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 2.02–2.60 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.09–2.42 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 FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1306883
title: Materials Data on Fe5O3F7 (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: 10.17188/1306884
title: Materials Data on Li8TiMn3(PO4)6 by Materials Project

description: Li8TiMn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.74 Å) Li–O bond lengths. In the fourth 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 1.94–2.11 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.02 Å) Ti–O bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.24 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.32 Å) Mn–O bond lengths. 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 TiO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. 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 a cornercorner with one TiO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1306885
title: Materials Data on Li7FeCo3(PO4)6 by Materials Project

description: Li7FeCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.04–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. In the third 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 2.06–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) Fe–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.08 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Co–O bond lengths. 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 FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Co+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Co+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1306887
title: Materials Data on Na2Cr4O13 by Materials Project

description: Na2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.83–3.13 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 2.80–3.20 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. 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 1.60–1.77 Å. In the third 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 1.60–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom.
DOI: 10.17188/1306889
title: Materials Data on Fe2OF3 by Materials Project

description: Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.08 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Fe–O bond lengths are 2.17 Å. All Fe–F bond lengths are 2.14 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Fe–O bond length is 2.04 Å. There are four shorter (2.12 Å) and one longer (2.22 Å) Fe–F bond lengths. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are two shorter (2.04 Å) and four longer (2.10 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms.