Materials Data on CeFe(Ni2Ge)4 by Materials Project

Abstract

CeNi8FeGe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both Ce–Fe bond lengths are 3.31 Å. There are a spread of Ce–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Ce–Ge bond distances ranging from 3.31–3.36 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.74 Å. There are one shorter (2.54 Å) and four longer (2.58 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, six Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.54–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ce, one Fe, five Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.62 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of face and corner-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiCe2FeNi5Ge4 cuboctahedra and faces with eight NiCe2Ni6Ge4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.54 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.80 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent Ce, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.