Materials Data on Mn4CoSb4Ir3 by Materials Project
Mn4Ir3CoSb4 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Ir, three equivalent Co, and six Sb atoms. The Mn–Ir bond length is 2.66 Å. All Mn–Co bond lengths are 2.62 Å. There are three shorter (2.88 Å) and three longer (2.97 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded to three equivalent Ir, one Co, and six Sb atoms to form distorted face-sharing MnCoSb6Ir3 tetrahedra. All Mn–Ir bond lengths are 2.62 Å. The Mn–Co bond length is 2.38 Å. There are three shorter (3.03 Å) and three longer (3.06 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Ir and six Sb atoms. There are three shorter (2.63 Å) and one longer (2.67 Å) Mn–Ir bond lengths. There are three shorter (3.02 Å) and three longer (3.07 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded to four Ir and six Sb atoms to form distorted face-sharing MnSb6Ir4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.66 Å) Mn–Ir bond lengths. There are three shorter (3.03 Å) and three longer (3.10 Å) Mn–Sb bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. All Ir–Sb bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are three shorter (2.63 Å) and one longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.66 Å) Ir–Sb bond lengths. Co is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are one shorter (2.52 Å) and three longer (2.55 Å) Co–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Mn and four Ir atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Mn and four Ir atoms. In the third Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, three equivalent Ir, and one Co atom. In the fourth Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, one Ir, and three equivalent Co atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1665529
- Report Number(s):
- mp-1221947
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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