DOI: 10.17188/1717386
title: Materials Data on Cr23Ga26Fe3 by Materials Project

description: Cr23Fe3Ga26 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to three Cr, two Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.74–2.81 Å. Both Cr–Fe bond lengths are 2.57 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.55–2.84 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.70 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.71 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.73 Å. In the fifth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.82 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.56–2.83 Å. The Cr–Fe bond length is 2.61 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the seventh Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.52 Å) and one longer (2.80 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.61–2.71 Å. In the eighth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.80 Å. There are a spread of Cr–Ga bond distances ranging from 2.59–2.71 Å. In the ninth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.73 Å. In the tenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.73 Å. In the eleventh Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. Both Cr–Cr bond lengths are 2.54 Å. The Cr–Fe bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.69 Å. In the twelfth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.53 Å) and one longer (2.79 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.58–2.72 Å. In the thirteenth Cr site, Cr is bonded to four Cr, two Fe, and six Ga atoms to form CrCr4Ga6Fe2 cuboctahedra that share faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.58 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Fe bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.62–2.64 Å. In the fourteenth Cr site, Cr is bonded to five Cr, one Fe, and six Ga atoms to form CrCr5Ga6Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.47–2.55 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.62–2.65 Å. In the fifteenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Cr bond length is 2.75 Å. The Cr–Fe bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.73 Å. In the sixteenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, two Fe, and six Ga atoms. Both Cr–Fe bond lengths are 2.73 Å. There are a spread of Cr–Ga bond distances ranging from 2.50–2.71 Å. In the seventeenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.71 Å. In the eighteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.72 Å. In the nineteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.54–2.72 Å. In the twentieth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.70 Å. In the twenty-first Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.72 Å. In the twenty-second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.72 Å. In the twenty-third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Fe–Fe bond length is 2.69 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.71 Å. In the second Fe site, Fe is bonded to six Cr and six Ga atoms to form distorted FeCr6Ga6 cuboctahedra that share a faceface with one CrCr5Ga6Fe cuboctahedra and a faceface with one GaCr11Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.48–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.47–2.69 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.01 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.03 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Cr, two Fe, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fourteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the sixteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the eighteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the nineteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-first Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-second Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the twenty-third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the twenty-fourth Ga site, Ga is bonded in a 11-coordinate geometry to six Cr and one Ga atom. In the twenty-fifth Ga site, Ga is bonded to eleven Cr and one Fe atom to form GaCr11Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two CrCr4Ga6Fe2 cuboctahedra. In the twenty-sixth Ga site, Ga is bonded to ten Cr and two Fe atoms to form GaCr10Fe2 cuboctahedra that share faces with two CrCr4Ga6Fe2 cuboctahedra.