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DOE OSTI2020

Materials Data on MnFe2(PO8)2 by Materials Project

MnFe2(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one MnFe2(PO7)2 framework. In the MnFe2(PO7)2 framework, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–1.84 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 1.89–2.17 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.48 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 a cornercorner with one MnO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a linear geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnFe2(PO8)2 by Materials Project

MnFe2(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one MnFe2(PO7)2 framework. In the MnFe2(PO7)2 framework, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with two PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.81 Å) Mn–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.31 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.25 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 a cornercorner with one MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the sixth O site, O is bonded in a bent 150 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 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 one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom.

36 MATERIALS SCIENCE↗