Materials Data on MnBe2Fe2(P2O11)2 by Materials Project

Abstract

Be2MnFe2(P2O11)2 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.50–1.59 Å. In the second Be site, Be is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) Be–O bond length. Mn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.70–2.30 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.69 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.69 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.72 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mn and two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mn and two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.46 Å) O–O bond length. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Be, one Mn, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom.