DOI: 10.17188/1300078
title: Materials Data on La7(FeO8)2 by Materials Project

description: La7(FeO8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.23–2.76 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.55–2.70 Å. In the fifth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five La and one Fe atom to form distorted OLa5Fe octahedra that share corners with thirteen OLa4Fe square pyramids, edges with two OLa4Fe square pyramids, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the second O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with eight OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the fourth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with five OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, a faceface with one OLa5Fe octahedra, and faces with two OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 45°. In the fifth O site, O is bonded to four La atoms to form distorted OLa4 tetrahedra that share corners with nine OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, and edges with four OLa4Fe square pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to five La atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the eighth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with four equivalent OLa5Fe octahedra, corners with seven OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 8–22°. In the ninth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with thirteen OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the tenth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with three equivalent OLa5Fe octahedra, corners with three OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, and faces with three OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 47–55°.