DOE OSTI2020
ZrCrFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are one shorter (3.04 Å) and two longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. The Zr–Zr bond length is 3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Fe6 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.46–2.50 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with eight CrZr6Fe6 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent CrZr6Cr4Fe2 cuboctahedra, edges with four equivalent FeZr6Cr2Fe4 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Fe6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.53 Å. Both Cr–Fe bond lengths are 2.55 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with six CrZr6Fe6 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with eight equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. Both Cr–Fe bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr2Fe4 cuboctahedra, corners with eight CrZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Cr4Fe2 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with twelve CrZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with eight FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Cr2Fe4 cuboctahedra, edges with four equivalent CrZr6Cr4Fe2 cuboctahedra, faces with eight CrZr6Fe6 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Fe–Fe bond lengths.