Materials Data on CaMnFeO5 by Materials Project

Abstract

CaMnFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six O 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 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the second Mn site, Mn is bonded to six O 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 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the third Mn site, Mn is bonded to six O 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 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the fourth Mn site, Mn is bonded to six O 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 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O 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 36–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the second Fe site, Fe is bonded to four O 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 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the third Fe site, Fe is bonded to four O 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 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the fourth Fe site, Fe is bonded to four O 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 37–43°. There are a spread of Fe–O bond distances ranging from 1.83–1.88 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms.