Materials Data on Ca3Mn2(FeO5)2 by Materials Project

Abstract

Ca3Mn2(FeO5)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with two equivalent OCa2Fe2 tetrahedra, an edgeedge with one OCa3Mn2 square pyramid, and a faceface with one OCa3Mn2 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and two Mn+4.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with two equivalent OCa2Fe2 tetrahedra, an edgeedge with one OCa3Mn2 square pyramid, and a faceface with one OCa3Mn2 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Fe+2.50+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.50+ atoms to form corner-sharing OCa2Fe2 tetrahedra.