DOI: 10.17188/1319365
title: Materials Data on Ca3Ga2(FeO5)2 by Materials Project

description: Ca3Ga2(FeO5)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.55 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.66 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Fe–O bond distances ranging from 1.89–2.23 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Fe–O bond distances ranging from 1.88–2.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Ga atoms. In the second O site, O is bonded to three Ca and two Fe atoms to form distorted OCa3Fe2 square pyramids that share corners with two equivalent OCa2Ga2 tetrahedra, an edgeedge with one OCa3Fe2 square pyramid, and a faceface with one OCa3Fe2 square pyramid. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Ga atom. In the fourth O site, O is bonded to three Ca and two Fe atoms to form distorted OCa3Fe2 square pyramids that share corners with two equivalent OCa2Ga2 tetrahedra, an edgeedge with one OCa3Fe2 square pyramid, and a faceface with one OCa3Fe2 square pyramid. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca and two Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Ga atom. In the seventh O site, O is bonded to two Ca and two Ga atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Ga atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Ca and two Fe atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Ga atom.