Materials Data on Mg14TiCr by Materials Project

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

DOI:https://doi.org/10.17188/1655096· OSTI ID:1655096

Mg14TiCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. Both Mg–Ti bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. Both Mg–Cr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. Both Mg–Cr bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ti, and one Cr atom to form distorted MgMg10TiCr cuboctahedra that share corners with eighteen MgMg10TiCr cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one TiMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. The Mg–Ti bond length is 3.09 Å. The Mg–Cr bond length is 3.09 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ti, and one Cr atom to form distorted MgMg10TiCr cuboctahedra that share corners with eighteen MgMg10TiCr cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one TiMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.09 Å. The Mg–Cr bond length is 3.09 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10TiCr cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 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: 1655096
• Report Number(s): mp-1026434
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mg-Ti
Mg14TiCr
crystal structure