cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193996
title: Materials Data on KV3O8 by Materials Project

description: KV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.43 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.
DOI: 10.17188/1193997
title: Materials Data on UMnO4 by Materials Project

description: MnUO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of U–O bond distances ranging from 1.98–2.18 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent UO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are two shorter (2.15 Å) and four longer (2.24 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1193998
title: Materials Data on BaMnV2(AgO4)2 by Materials Project

description: BaV2Mn(AgO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, edges with six equivalent AgO4 trigonal pyramids, and faces with two equivalent MnO6 octahedra. There are six shorter (2.93 Å) and six longer (3.26 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four equivalent AgO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.71 Å) and three longer (1.77 Å) V–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent AgO4 trigonal pyramids, and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.18 Å. Ag1+ is bonded to four O2- atoms to form AgO4 trigonal pyramids that share corners with three equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are three shorter (2.34 Å) and one longer (2.45 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one V5+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Mn2+, and one Ag1+ atom.
DOI: 10.17188/1193999
title: Materials Data on MnSe2O5 by Materials Project

description: MnSe2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.25 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom.
DOI: 10.17188/1194000
title: Materials Data on La2NiRuO6 by Materials Project

description: La2NiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are two shorter (2.07 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ru4+, and one Ni2+ atom to form distorted corner-sharing OLa2NiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ru4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ru4+, and one Ni2+ atom.
DOI: 10.17188/1194001
title: Materials Data on CrO2 by Materials Project

description: CrO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.92 Å) and four longer (1.95 Å) Cr–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1194002
title: Materials Data on CoAgO2 by Materials Project

description: AgCoO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Co3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OCo3Ag tetrahedra.
DOI: 10.17188/1194003
title: Materials Data on Ba2V(SiO4)2 by Materials Project

description: Ba2VSi2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.42 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.67 Å) and four longer (1.99 Å) V–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom.
DOI: 10.17188/1194004
title: Materials Data on FeRh by Materials Project

description: FeRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1194005
title: Materials Data on VFeMoO7 by Materials Project

description: FeVMoO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom.
DOI: 10.17188/1194006
title: Materials Data on BaHo2NiO5 by Materials Project

description: Ho2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.89 Å) and eight longer (2.96 Å) Ba–O bond lengths. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.42 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Ho2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ho3+, and one Ni2+ atom.
DOI: 10.17188/1194032
title: Materials Data on Ba2CaWO6 by Materials Project

description: Ba2CaWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ca–O bond lengths are 2.32 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1194033
title: Materials Data on Li2NiO2 by Materials Project

description: Li2NiO2 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. Ni2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.92 Å. O2- is bonded to four equivalent Li1+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1194034
title: Materials Data on VO by Materials Project

description: VO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 2.23 Å. O2- is bonded to six equivalent V2+ atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194035
title: Materials Data on Mn3(BO3)2 by Materials Project

description: Mn3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–70°. There are a spread of Mn–O bond distances ranging from 2.18–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.19 Å) and four longer (2.25 Å) Mn–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one B3+ atom.
DOI: 10.17188/1194037
title: Materials Data on Ba3Mn2O8 by Materials Project

description: Ba3(MnO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent MnO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn5+ atom.
DOI: 10.17188/1194038
title: Materials Data on K2Co(SeO3)2 by Materials Project

description: K2Co(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Co(SeO3)2 sheet oriented in the (-1, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.11–2.74 Å. Co2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.66 Å) and two longer (2.47 Å) Co–O bond lengths. Se4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.29–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Co2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.
DOI: 10.17188/1194039
title: Materials Data on ZrCr2 by Materials Project

description: ZrCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Cr atoms. All Zr–Zr bond lengths are 3.09 Å. There are three shorter (2.91 Å) and nine longer (2.98 Å) Zr–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.51 Å. In the second Cr site, Cr is bonded to six equivalent Zr and six Cr atoms to form a mixture of face, edge, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Cr–Cr bond lengths.
DOI: 10.17188/1194040
title: Materials Data on SrNiO2 by Materials Project

description: SrNiO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.72 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ni2+ atom to form distorted OSr5Ni octahedra that share corners with four equivalent OSr5Ni octahedra, corners with seven equivalent OSr2Ni3 trigonal bipyramids, edges with eight equivalent OSr5Ni octahedra, and faces with two equivalent OSr2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ni2+ atoms to form OSr2Ni3 trigonal bipyramids that share corners with seven equivalent OSr5Ni octahedra, corners with four equivalent OSr2Ni3 trigonal bipyramids, edges with two equivalent OSr2Ni3 trigonal bipyramids, and faces with two equivalent OSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1194041
title: Materials Data on Nd2NiO4 by Materials Project

description: Nd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.20 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194042
title: Materials Data on Y2MnNiO6 by Materials Project

description: Y2NiMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OY2MnNi trigonal pyramids.
DOI: 10.17188/1194043
title: Materials Data on CaFe3O5 by Materials Project

description: CaFe3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.03 Å) and four longer (2.27 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.67+ atoms to form distorted OCa2Fe3 trigonal bipyramids that share corners with four equivalent OCaFe5 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, edges with five equivalent OCaFe5 octahedra, an edgeedge with one OCa2Fe2 tetrahedra, and edges with three equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–41°. In the second O2- site, O2- is bonded to one Ca2+ and five Fe+2.67+ atoms to form distorted OCaFe5 octahedra that share corners with three equivalent OCaFe5 octahedra, a cornercorner with one OCa2Fe2 tetrahedra, corners with four equivalent OCa2Fe3 trigonal bipyramids, edges with five equivalent OCaFe5 octahedra, edges with two equivalent OCa2Fe2 tetrahedra, and edges with five equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe+2.67+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent OCaFe5 octahedra, corners with two equivalent OCa2Fe2 tetrahedra, corners with eight equivalent OCa2Fe3 trigonal bipyramids, edges with four equivalent OCaFe5 octahedra, and edges with two equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.