Materials Data on CrFe3As4 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704857· OSTI ID:1704857

CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Cr–As bond distances ranging from 2.42–2.57 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.36–2.54 Å. In the second Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent CrAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.35–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent CrAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–As bond distances ranging from 2.32–2.46 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to one Cr3+ and five Fe3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to one Cr3+ and five Fe3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four Fe3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four Fe3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704857
• Report Number(s): mp-1226290
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cr-Fe
CrFe3As4
crystal structure