DOI: 10.17188/1697050
title: Materials Data on Mn2Al3Fe(PO7)3 by Materials Project

description: Mn2FeAl3(PO7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mn–O bond distances ranging from 1.77–2.21 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–O bond distances ranging from 1.66–2.18 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fifth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 1.75–2.25 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.90–2.22 Å. In the seventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–O bond distances ranging from 1.67–2.19 Å. In the eighth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (2.22 Å) Mn–O bond length. There are four 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 AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Al–O bond distances ranging from 1.80–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Al–O bond distances ranging from 1.82–1.96 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Al atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Al atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Al atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Al atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and