Materials Data on Mn4Cr(Co2Si)5 by Materials Project

Abstract

CrMn4(Co2Si)5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are six shorter (2.44 Å) and two longer (2.45 Å) Cr–Co bond lengths. All Cr–Si bond lengths are 2.82 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one Cr2+, three equivalent Mn2+, and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the second Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the third Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fourth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to three equivalent Cr2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fifth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. There are three shorter (2.44 Å) and one longer (2.45 Å) Co–Si bond lengths. In the sixth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to three equivalent Cr2+, three equivalent Mn2+, and eight Co1+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight Co1+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mn2+ and eight Co1+ atoms.