Materials Data on Mg14CrSb by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1673134· OSTI ID:1673134

Mg14CrSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with six equivalent MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with sixteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. Both Mg–Cr bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sb atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with ten MgMg10Cr2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with thirteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Cr bond length is 3.11 Å. The Mg–Sb bond length is 3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Cr2 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with eleven MgMg10Cr2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with twelve equivalent MgMg10CrSb cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.

• 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: 1673134
• Report Number(s): mp-1026489
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mg-Sb
Mg14CrSb
crystal structure