Materials Data on CrFeCoNi by Materials Project

Abstract

CrFeCoNi is beta-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.47–2.56 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.51–2.53 Å. In the second Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.48–2.58 Å. There are a spread of Cr–Co bond distances ranging from 2.48–2.56 Å. All Cr–Ni bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form FeCr4Fe2Co4Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Fe–Co bond lengths. Both Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form FeCr4Fe2Co2Ni4 cuboctahedra that share corners with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with two equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form CoCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form CoCr4Fe2Co2Ni4 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with four equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form NiCr4Fe2Co4Ni2 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form distorted NiCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra.