cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319112
title: Materials Data on MnZnF5 by Materials Project

description: MnZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five F1- atoms to form ZnF5 trigonal bipyramids that share corners with six MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. There are one shorter (2.00 Å) and four longer (2.02 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to five F1- atoms to form ZnF5 trigonal bipyramids that share corners with six MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. There are a spread of Zn–F bond distances ranging from 2.00–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Mn3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Mn3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Zn2+ atom.
DOI: 10.17188/1319113
title: Materials Data on ZnWF4 by Materials Project

description: WZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four F1- atoms. All W–F bond lengths are 2.03 Å. In the second W2+ site, W2+ is bonded in a square co-planar geometry to four F1- atoms. There are one shorter (2.02 Å) and three longer (2.03 Å) W–F bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.53–2.60 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.49–2.60 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one W2+ and two Zn2+ atoms.
DOI: 10.17188/1319114
title: Materials Data on CaWF4 by Materials Project

description: CaWF4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Ca–F bond lengths. W2+ is bonded in a square co-planar geometry to four F1- atoms. All W–F bond lengths are 2.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one W2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one W2+ atom.
DOI: 10.17188/1319115
title: Materials Data on YNiO3 by Materials Project

description: YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.
DOI: 10.17188/1319116
title: Materials Data on CaCoF4 by Materials Project

description: CaCoF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom.
DOI: 10.17188/1319117
title: Materials Data on MgCrF4 by Materials Project

description: MgCrF4 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 8-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.12–2.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.13–2.29 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are four shorter (2.02 Å) and one longer (2.60 Å) Cr–F bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.02–2.61 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms.
DOI: 10.17188/1319118
title: Materials Data on CaMnF4 by Materials Project

description: CaMnF4 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 body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra.
DOI: 10.17188/1319119
title: Materials Data on CaNiF4 by Materials Project

description: CaNiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.36 Å) and three longer (2.37 Å) Ca–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Ni–F bond length. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom.
DOI: 10.17188/1319120
title: Materials Data on Zn3Bi2O7 by Materials Project

description: Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Bi4+ atoms.
DOI: 10.17188/1319121
title: Materials Data on CaAgF5 by Materials Project

description: CaAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ag–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1319122
title: Materials Data on MgCuF5 by Materials Project

description: MgCuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Mg–F bond distances ranging from 1.95–2.34 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cu–F bond distances ranging from 1.88–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1319123
title: Materials Data on MgSbF5 by Materials Project

description: MgSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent SbF5 square pyramids and an edgeedge with one MgF6 octahedra. There are a spread of Mg–F bond distances ranging from 1.97–2.10 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are a spread of Sb–F bond distances ranging from 2.04–2.32 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom.
DOI: 10.17188/1319125
title: Materials Data on Mg(FeO2)2 by Materials Project

description: MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.60 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 50–63°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the second Fe3+ site, Fe3+ 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 49–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe3+ site, Fe3+ 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 50–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the fourth Fe3+ site, Fe3+ 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 49–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids.
DOI: 10.17188/1319126
title: Materials Data on MgMn2O4 (SG:141) 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: 10.17188/1319127
title: Materials Data on CaCr2F12 by Materials Project

description: CaCr2F12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaCr2F12 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Ca–F bond lengths. Cr5+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.52–2.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr5+ atom.
DOI: 10.17188/1319128
title: Materials Data on Zn(NiO2)2 (SG:141) 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: 10.17188/1319129
title: Materials Data on PrMn2O6 by Materials Project

description: PrMn2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.97 Å. Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms.