DOI: 10.17188/1732321
title: Materials Data on MgAl8Fe3(PO5)8 by Materials Project

description: MgFe3Al8(PO5)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and faces with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are four 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 FeO6 octahedra, corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two AlO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Al–O bond distances ranging from 1.82–2.06 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 corners with two FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. 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 FeO6 octahedra, and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third 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 FeO6 octahedra, and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg and two Al atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Al atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Fe and two Al atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Fe, one Al, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.