cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319074
title: Materials Data on CaWF5 by Materials Project

description: CaWF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four WF6 octahedra, edges with two WF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ca–F bond distances ranging from 2.20–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four WF6 octahedra, edges with two WF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ca–F bond distances ranging from 2.20–2.58 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with two equivalent WF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of W–F bond distances ranging from 2.09–2.14 Å. In the second W3+ site, W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with two equivalent WF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of W–F bond distances ranging from 2.09–2.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one W3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one W3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one W3+ atom.
DOI: 10.17188/1319075
title: Materials Data on Zn2Mo3O8 by Materials Project

description: Zn2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent MoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.16 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.17 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mo4+ and one Zn2+ atom.
DOI: 10.17188/1319076
title: Materials Data on Ba2Ni3O7 (SG:47) 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: 10.17188/1319077
title: Materials Data on MgMoF5 by Materials Project

description: MgMoF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.93–2.63 Å. Mo3+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–F bond distances ranging from 2.08–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Mo3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ and one Mo3+ atom.
DOI: 10.17188/1319078
title: Materials Data on V3Zn2O8 by Materials Project

description: V3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.86 Å) and four longer (2.03 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded to two V4+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV2Zn2 trigonal pyramids.
DOI: 10.17188/1319079
title: Materials Data on ZnFeF5 by Materials Project

description: ZnFeF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one ZnFeF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.63–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.49–2.46 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.51–2.46 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Fe3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Fe3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Fe3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Fe3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Fe3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom.
DOI: 10.17188/1319080
title: Materials Data on MgWF5 by Materials Project

description: MgWF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.93–2.24 Å. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.10 Å) and two longer (2.16 Å) W–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one W3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one W3+ atom.
DOI: 10.17188/1319081
title: Materials Data on CaVF5 (SG:15) 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: 10.17188/1319082
title: Materials Data on ZnWF5 by Materials Project

description: WZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.11 Å) and two longer (2.14 Å) W–F bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.92–2.51 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent W3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one W3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one W3+ and one Zn2+ atom.
DOI: 10.17188/1319083
title: Materials Data on MgMnF5 by Materials Project

description: MgMnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgMnF5 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Mg–F bond distances ranging from 1.48–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.11 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Mn–F bond distances ranging from 1.56–1.98 Å. In the second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mn3+ atom.
DOI: 10.17188/1319084
title: Materials Data on CaFeF4 by Materials Project

description: CaFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.39 Å) and three longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.39 Å) and two longer (2.40 Å) Ca–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom.
DOI: 10.17188/1319085
title: Materials Data on MgNiF4 (SG:140) 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: 10.17188/1319086
title: Materials Data on MgCoF4 by Materials Project

description: MgCoF4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.13–2.19 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.09–2.29 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.12–2.27 Å. In the second Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.11–2.29 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the third F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of distorted corner and edge-sharing FMg2Co2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra.
DOI: 10.17188/1319087
title: Materials Data on CaCoWO6 by Materials Project

description: CaWCoO6 crystallizes in the monoclinic Pc 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 2.34–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom.
DOI: 10.17188/1319088
title: Materials Data on Ca3Mn2(WO6)2 (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: 10.17188/1319089
title: Materials Data on CaCoO3 by Materials Project

description: CaCoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CaCoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with four equivalent CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are one shorter (2.16 Å) and four longer (2.26 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.61–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co4+ atom to form a mixture of edge and corner-sharing OCa4Co square pyramids. In the second O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the third O2- site, O2- is bonded to one Ca2+ and four equivalent Co4+ atoms to form OCaCo4 square pyramids that share corners with four equivalent OCaCo4 square pyramids and edges with eight OCa4Co square pyramids.
DOI: 10.17188/1319090
title: Materials Data on Ca2FeRhO6 by Materials Project

description: Ca2FeRhO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. Rh is bonded to six O atoms to form RhO6 octahedra that share a faceface with one FeO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.94–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the third O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the fifth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids. In the sixth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids.
DOI: 10.17188/1319093
title: Materials Data on Ca3Mn2O7 by Materials Project

description: Ca3Mn2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.83–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Mn4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn square pyramids that share corners with three OCa4Mn square pyramids, corners with two equivalent OCa2Mn2 tetrahedra, corners with two equivalent OCa4Mn trigonal bipyramids, edges with two equivalent OCa4Mn square pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and edges with two equivalent OCa4Mn trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn trigonal bipyramids that share corners with three OCa4Mn square pyramids, corners with two equivalent OCa2Mn2 tetrahedra, corners with two equivalent OCa4Mn trigonal bipyramids, edges with four OCa4Mn square pyramids, and an edgeedge with one OCa2Mn2 tetrahedra. In the seventh O2- site, O2- is bonded to four Ca2+ and one Mn4+ atom to form distorted OCa4Mn square pyramids that share corners with three OCa4Mn square pyramids, a cornercorner with one OCa2Mn2 tetrahedra, a cornercorner with one OCa4Mn trigonal bipyramid, edges with two equivalent OCa4Mn square pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and edges with two equivalent OCa4Mn trigonal bipyramids.