Materials Data on Mg6CrW by Materials Project

Dataset · Sat Apr 01 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1674219· OSTI ID:1674219

Mg6WCr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Cr atoms to form distorted MgMg8Cr2W2 cuboctahedra that share corners with four equivalent WMg10Cr2 cuboctahedra, corners with four equivalent CrMg10W2 cuboctahedra, corners with ten equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent WMg10Cr2 cuboctahedra, edges with two equivalent CrMg10W2 cuboctahedra, edges with six MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with six MgMg8Cr2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are one shorter (3.05 Å) and one longer (3.09 Å) Mg–W bond lengths. There are one shorter (3.04 Å) and one longer (3.10 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Cr atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.23 Å. Both Mg–W bond lengths are 3.00 Å. Both Mg–Cr bond lengths are 3.02 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg10W2 cuboctahedra, edges with eight equivalent MgMg8Cr2W2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, faces with six MgMg8Cr2W2 cuboctahedra, and faces with six equivalent WMg10Cr2 cuboctahedra. Both Mg–Mg bond lengths are 2.93 Å. Both Mg–Cr bond lengths are 2.97 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.94 Å. W is bonded to ten Mg and two equivalent Cr atoms to form WMg10Cr2 cuboctahedra that share corners with four equivalent CrMg10W2 cuboctahedra, corners with six equivalent WMg10Cr2 cuboctahedra, corners with eight equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent CrMg10W2 cuboctahedra, edges with four equivalent MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with ten MgMg8Cr2W2 cuboctahedra. Both W–Cr bond lengths are 2.93 Å. Cr is bonded to ten Mg and two equivalent W atoms to form CrMg10W2 cuboctahedra that share corners with four equivalent WMg10Cr2 cuboctahedra, corners with six equivalent CrMg10W2 cuboctahedra, corners with eight equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent WMg10Cr2 cuboctahedra, edges with eight MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with six MgMg8Cr2W2 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: 1674219
• Report Number(s): mp-1016653
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mg-W
Mg6CrW
crystal structure