DOI: 10.17188/1758793
title: Materials Data on CaMg2MnFe2(P2O13)2 by Materials Project

description: CaMg2MnFe2(P2O13)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four PO4 tetrahedra. There are six shorter (2.46 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Fe, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Mg atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Mg atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mg atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mg atom.