Materials Data on Zr2Cr3Fe by Materials Project

Abstract

Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.03–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are two shorter (3.09 Å) and one longer (3.12 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. There are one shorter (3.06 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, ten Cr, and two equivalent Fe atoms. The Zr–Zr bond length is 3.12 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.98 Å. Both Zr–Fe bond lengths are 2.90 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight Cr, and four equivalent Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.93–2.97 Å. All Zr–Fe bond lengths are 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four equivalent Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with eighteen CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with eight equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are two shorter (2.47 Å) and two longer (2.56 Å) Cr–Fe bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with six equivalent FeZr6Cr4Fe2 cuboctahedra, corners with twelve CrZr6Cr2Fe4 cuboctahedra, edges with two equivalent CrZr6Cr6 cuboctahedra, edges with four equivalent FeZr6Cr4Fe2 cuboctahedra, faces with two equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with sixteen CrZr6Cr2Fe4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.49–2.57 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with eight equivalent FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr2Fe4 cuboctahedra, edges with six CrZr6Cr2Fe4 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. In the fourth Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with eight CrZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Cr4Fe2 cuboctahedra, faces with six equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. Both Cr–Fe bond lengths are 2.50 Å. Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Cr6 cuboctahedra, edges with two equivalent FeZr6Cr4Fe2 cuboctahedra, edges with four equivalent CrZr6Cr6 cuboctahedra, faces with four equivalent FeZr6Cr4Fe2 cuboctahedra, and faces with fourteen CrZr6Cr2Fe4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.57 Å) Fe–Fe bond lengths.