cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318613
title: Materials Data on ZnCrP2O7 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318614
title: Materials Data on Ca(FeO2)4 (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
DOI: 10.17188/1318615
title: Materials Data on Ca(NiO2)2 by Materials Project

description: Ca(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.97–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ni3+ atoms.
DOI: 10.5517/ccdc.csd.cc26yhnb
title: CCDC 2054142: Experimental Crystal Structure Determination

description: Related Article: De-Wei Gao, Cooper S. Jamieson, Gaoqian Wang, Yan Yan, Jiahai Zhou, K. N. Houk, Yi Tang|2020|J.Am.Chem.Soc.|143|80|doi:10.1021/jacs.0c11226
DOI: 10.17188/1318616
title: Materials Data on Zn(CoO2)2 (SG:62) 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: 10.17188/1318618
title: Materials Data on MgFeO2 by Materials Project

description: MgFeO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.38 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.02 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.72 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.35 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three Fe2+ atoms.
DOI: 10.17188/1318619
title: Materials Data on Zn(NiO2)2 by Materials Project

description: Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318622
title: Materials Data on MgMnO2 by Materials Project

description: MgMnO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.21–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five Mn2+ atoms to form OMgMn5 octahedra that share corners with six OMg3Mn3 octahedra and edges with twelve OMgMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to three Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1318623
title: Materials Data on MgNiO2 by Materials Project

description: MgNiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are three shorter (2.04 Å) and two longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent NiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.03 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent NiO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ni2+ atoms to form distorted OMgNi3 tetrahedra that share corners with two equivalent OMgNi3 tetrahedra, corners with four equivalent OMg3Ni2 trigonal bipyramids, and an edgeedge with one OMg3Ni2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ni2+ atoms to form distorted OMg3Ni2 trigonal bipyramids that share corners with four equivalent OMgNi3 tetrahedra, an edgeedge with one OMgNi3 tetrahedra, and edges with two equivalent OMg3Ni2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1318625
title: Materials Data on Sr2YTlCo2O7 (SG:123) 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: 10.17188/1318626
title: Materials Data on ZnCr2S5 (SG:59) 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: 10.17188/1318627
title: Materials Data on Al2(BiO3)3 (SG:9) 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: 10.17188/1318628
title: Materials Data on VS2 by Materials Project

description: VS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms.
DOI: 10.17188/1318629
title: Materials Data on Ca(CoS2)2 by Materials Project

description: Ca(CoS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ca–S bond lengths are 2.61 Å. Co3+ is bonded to six equivalent S2- atoms to form distorted CoS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.32 Å. S2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing SCaCo3 tetrahedra.
DOI: 10.17188/1318630
title: Materials Data on Ti4ZnS8 by Materials Project

description: Ti4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1318631
title: Materials Data on MgTi2S5 by Materials Project

description: MgTi2S5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.73–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.20–2.50 Å. In the second Ti4+ site, Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.20–2.50 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom.
DOI: 10.17188/1318632
title: Materials Data on CaCu2(GeO3)4 by Materials Project

description: CaCu2(GeO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.97 Å) and two longer (2.18 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.06 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, two Cu3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaCu2Ge tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Ge4+ atom.
DOI: 10.17188/1318633
title: Materials Data on Rb6Al4(Sb2O7)3 by Materials Project

description: Rb6Al4(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (1.98 Å) Sb–O bond length. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.96 Å) and one longer (2.01 Å) Sb–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Al3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1318634
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.
DOI: 10.17188/1318635
title: Materials Data on CaMn2F10 by Materials Project

description: CaMn2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ca–F bond distances ranging from 2.25–2.54 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mn–F bond distances ranging from 1.76–1.93 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.