Materials Data on Mg14CrW by Materials Project

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

DOI:https://doi.org/10.17188/1655274· OSTI ID:1655274

Mg14WCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven 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 WMg12 cuboctahedra, corners with six equivalent MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with eight MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with six MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Cr bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. There are four shorter (3.06 Å) and two longer (3.08 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.13 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 WMg12 cuboctahedra, corners with six equivalent MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with eight MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with six MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Cr bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with eight MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with six MgMg10Cr2 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one W, and one Cr atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.26 Å. The Mg–W bond length is 2.99 Å. The Mg–Cr bond length is 3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one W, and one Cr atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–W bond length is 2.99 Å. The Mg–Cr bond length is 3.07 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg10Cr2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with five MgMg10Cr2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, edges with six MgMg10Cr2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve 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: 1655274
• Report Number(s): mp-1026497
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mg-W
Mg14CrW
crystal structure