Materials Data on ZrCrCo by Materials Project

Abstract

ZrCrCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.99 Å) and three longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are two shorter (3.05 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the fourth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.99–3.15 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. Both Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Cr4Co2 cuboctahedra, corners with fourteen CrZr6Co6 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with four equivalent CrZr6Cr4Co2 cuboctahedra, and faces with fourteen CoZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Co6 cuboctahedra, corners with ten CoZr6Cr4Co2 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with ten CrZr6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.52 Å. Both Cr–Co bond lengths are 2.57 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with six CrZr6Co6 cuboctahedra, corners with twelve CoZr6Cr4Co2 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with eight equivalent CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CoZr6Cr4Co2 cuboctahedra that share corners with four equivalent CoZr6Cr2Co4 cuboctahedra, corners with eight CrZr6Co6 cuboctahedra, edges with six equivalent CoZr6Cr4Co2 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with twelve CrZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr4Co2 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Co6 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Co–Co bond lengths.