Materials Data on CrFeCoNi by Materials Project

Abstract

CrFeCoNi is beta-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first Cr site, Cr is bonded to two Cr, two Fe, seven Co, and one Ni atom to form CrCr2Fe2Co7Ni cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with four CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCoNi4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with three FeCr3FeCo4Ni4 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with four CrCr3Fe4Co2Ni3 cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are one shorter (2.45 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.52 Å. The Cr–Ni bond length is 2.49 Å. In the second Cr site, Cr is bonded to three Cr, three Fe, three Co, and three Ni atoms to form distorted CrCr3Fe3Co3Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five FeCr3FeCo4Ni4 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with six NiCr4Fe2Co3Ni3 cuboctahedra, edges with seven CoCr3Fe5Co4 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with four CoCr6FeCo4Ni cuboctahedra, faces with five CrCrFe2Co5Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.56 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.50 Å. There are a spread of Cr–Co bond distances ranging from 2.46–2.51 Å. There are a spread of Cr–Ni bond distances ranging from 2.52–2.57 Å. In the third Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr3Fe3Co4Ni2 cuboctahedra, corners with four CrCrFe2Co5Ni4 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four NiCr2Fe6Co2Ni2 cuboctahedra, edges with five FeCr4Fe3Co4Ni cuboctahedra, edges with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with nine CoCr6FeCo4Ni cuboctahedra, faces with four CrCr2Fe2Co7Ni cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.47–2.51 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.50 Å. In the fourth Cr site, Cr is bonded to four Cr, three Fe, two Co, and three Ni atoms to form CrCr4Fe3Co2Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe4Co3Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCo4Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with three FeCr5Fe3CoNi3 cuboctahedra, faces with four CoCr6FeCoNi4 cuboctahedra, faces with five CrCr3Fe4Co2Ni3 cuboctahedra, and faces with six NiCr4Fe2Co3Ni3 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.48–2.54 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the fifth Cr site, Cr is bonded to one Cr, two Fe, five Co, and four Ni atoms to form distorted CrCrFe2Co5Ni4 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr2Fe3Co2Ni5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four CoCr6FeCo4Ni cuboctahedra, edges with six NiCr2FeCo5Ni4 cuboctahedra, edges with seven CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, faces with two CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr3FeCo4Ni4 cuboctahedra, faces with six CoCr2Fe6Co3Ni cuboctahedra, and faces with six NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.52 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the sixth Cr site, Cr is bonded to three Cr, one Fe, six Co, and two Ni atoms to form CrCr3FeCo6Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe4Co4 cuboctahedra, corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four NiCr3Fe3Co4Ni2 cuboctahedra, edges with five CrCr3Fe3Co3Ni3 cuboctahedra, edges with five CoCr3Fe5Co4 cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr4Fe3Co4Ni cuboctahedra, faces with three NiCr2Fe3Co3Ni4 cuboctahedra, faces with five CrCr2Fe2Co7Ni cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. The Cr–Cr bond length is 2.50 Å. The Cr–Fe bond length is 2.51 Å. There are a spread of Cr–Co bond distances ranging from 2.47–2.52 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cr–Ni bond lengths. In the seventh Cr site, Cr is bonded to one Cr, three Fe, four Co, and four Ni atoms to form CrCrFe3Co4Ni4 cuboctahedra that share corners with two equivalent CrCr2Fe6Co2Ni2 cuboctahedra, corners with two equivalent FeCr3FeCo4Ni4 cuboctahedra, corners with two equivalent NiCr2Fe6Co2Ni2 cuboctahedra, corners with six CoCr2Fe4Co2Ni4 cuboctahedra, edges with five CoCr2Fe6Co3Ni cuboctahedra, edges with six CrCr2Fe2Co7Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe3Co4Ni cuboctahedra, a faceface with one CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with six CoCr6FeCo4Ni cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.49–2.51 Å. There are three shorter (2.51 Å) and one longer (2.52 Å) Cr–Ni bond lengths. In the eighth Cr site, Cr is bonded to three Cr, one Fe, three Co, and five Ni atoms to form distorted CrCr3FeCo3Ni5 cuboctahedra that share corners with six CrCr2Fe2Co7Ni cuboctahedra, corners with six FeCrFe2Co5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCo4Ni cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr2Fe2Co3Ni5 cuboctahedra, faces with four CrCr3Fe4CoNi4 cuboctahedra, faces with five CoCr2Fe4Co2Ni4 cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.56 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Co bond distances ranging from 2.43–2.49 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the ninth Cr site, Cr is bonded to three Cr, four Fe, one Co, and four Ni atoms to form distorted CrCr3Fe4CoNi4 cuboctahedra that share corners with two equivalent FeCr5Fe3CoNi3 cuboctahedra, corners with four CoCr3Fe5Co4 cuboctahedra, corners with six NiCr2Fe6Co3Ni cuboctahedra, edges with five CoCr6FeCo4Ni cuboctahedra, edges with five NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven CrCr3Fe3Co3Ni3 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with four CrCr3FeCo3Ni5 cuboctahedra, faces with four CoCr2Fe4Co2Ni4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr4Fe2Co3Ni3 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.61 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.51 Å. The Cr–Co bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the tenth Cr site, Cr is bonded to two Cr, five Fe, one Co, and four Ni atoms to form distorted CrCr2Fe5CoNi4 cuboctahedra that share corners with two equivalent CoCr2FeCo3Ni6 cuboctahedra, corners with four NiCr5Fe3Co3Ni cuboctahedra, corners with six FeCr3FeCo4Ni4 cuboctahedra, edges with four FeCr5Fe3CoNi3 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with seven CoCr2Fe6Co3Ni cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with two CoCr2Fe4Co4Ni2 cuboctahedra, faces with three CrCr3Fe4Co2Ni3 cuboctahedra, faces with five NiCr2Fe6Co2Ni2 cuboctahedra, and faces with eight FeCr4Fe3Ni5 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.49–2.51 Å. The Cr–Co bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the eleventh Cr site, Cr is bonded to five Cr, one Fe, four Co, and two Ni atoms to form distorted CrCr5FeCo4Ni2 cuboctahedra that share corners with two equivalent CrCr5Fe4Ni3 cuboctahedra, corners with two equivalent FeCr2Fe4Co3Ni3 cuboctahedra, corners with four CoCr2Fe3Co4Ni3 cuboctahedra, corners with four NiCr3Fe3Co2Ni4 cuboctahedra, edges with four CoCr3Fe5Co4 cuboctahedra, edges with five CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with eight NiCr5Fe3Co3Ni cuboctahedra, faces with three FeCr4Fe4Co4 cuboctahedra, faces with three NiCr3Fe3Co4Ni2 cuboctahedra, faces with five CoCr6FeCo4Ni cuboctahedra, and faces with seven CrCr3Fe3Co3Ni3 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. The Cr–Fe bond length is 2.52 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.51 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Cr–Ni bond lengths. In the twelfth Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form distorted CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CrCr3Fe5Co3Ni cuboctahedra, corners with two equivalent FeCr2Fe2Co3Ni5 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with four NiCr3Fe2Co4Ni3 cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr3Fe5Co4 cuboctahedra, edges with six NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with two CoCr4Fe3Co2Ni3 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCrFe4Co3Ni4 cuboctahedra. The Cr–Cr bond length is 2.55 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.52 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.43–2.57 Å. In the thirteenth Cr site, Cr is bonded to three Cr, five Fe, three Co, and one Ni atom to form distorted CrCr3Fe5Co3Ni cuboctahedra that share corners with two equivalent CrCr3Fe4Co2Ni3 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with six NiCr2FeCo5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCoNi4 cuboctahedra, edges with seven NiCr4Fe2Co3Ni3 cuboctahedra, a faceface with one NiCr3Fe3Co4Ni2 cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCr4Fe4Co4 cuboctahedra. The Cr–Cr bond length is 2.61 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.60 Å. There are a spread of Cr–Co bond distances ranging from 2.39–2.43 Å. The Cr–Ni bond length is 2.51 Å. In the fourteenth Cr site, Cr is bonded to two Cr, six Fe, two Co, a