Materials Data on CeGa7Fe5 by Materials Project

Abstract

CeFe5Ga7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Ce–Fe bond distances ranging from 3.21–3.37 Å. There are a spread of Ce–Ga bond distances ranging from 2.91–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, three Fe, and seven Ga atoms to form distorted FeCe2Ga7Fe3 cuboctahedra that share corners with two equivalent GaCe2Ga6Fe4 cuboctahedra, corners with twelve FeCe2Ga7Fe3 cuboctahedra, an edgeedge with one GaCe2Ga6Fe4 cuboctahedra, edges with five FeCe2Ga7Fe3 cuboctahedra, faces with two equivalent GaCe2Ga6Fe4 cuboctahedra, and faces with eight FeCe2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.49–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Ce, four equivalent Fe, and six Ga atoms to form FeCe2Ga6Fe4 cuboctahedra that share corners with six equivalent GaCe2Ga6Fe4 cuboctahedra, corners with eight equivalent FeCe2Ga7Fe3 cuboctahedra, an edgeedge with one GaCe2Ga6Fe4 cuboctahedra, edges with six FeCe2Ga7Fe3 cuboctahedra, a faceface with one GaCe2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeCe2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.71 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.85 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Ce, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.80 Å. In the fourth Ga site, Ga is bonded to two equivalent Ce, four equivalent Fe, and six Ga atoms to form distorted GaCe2Ga6Fe4 cuboctahedra that share corners with fourteen FeCe2Ga7Fe3 cuboctahedra, edges with two equivalent GaCe2Ga6Fe4 cuboctahedra, edges with five FeCe2Ga7Fe3 cuboctahedra, and faces with nine FeCe2Ga7Fe3 cuboctahedra. Both Ga–Ga bond lengths are 2.74 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, five Fe, and five Ga atoms.