Materials Data on CeMg14W by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1655612· OSTI ID:1655612

Mg14CeW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent WCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent CeMg10W2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10W2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent WCe2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. There are one shorter (3.22 Å) and one longer (3.26 Å) Mg–Ce bond lengths. There are one shorter (3.13 Å) and one longer (3.36 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10W2 cuboctahedra, corners with four equivalent WCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.36 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one W atom. There are a spread of Mg–Mg bond distances ranging from 2.92–3.35 Å. The Mg–Ce bond length is 3.21 Å. The Mg–W bond length is 3.13 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with six equivalent MgCeMg11 cuboctahedra, edges with two equivalent CeMg10W2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one CeMg10W2 cuboctahedra, faces with three equivalent WCe2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. The Mg–Ce bond length is 3.25 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one W atom. The Mg–W bond length is 2.98 Å. Ce is bonded to ten Mg and two equivalent W atoms to form distorted CeMg10W2 cuboctahedra that share corners with six equivalent CeMg10W2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent WCe2Mg10 cuboctahedra, edges with four equivalent MgCeMg11 cuboctahedra, faces with two equivalent WCe2Mg10 cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Ce–W bond lengths are 2.99 Å. W is bonded to ten Mg and two equivalent Ce atoms to form distorted WCe2Mg10 cuboctahedra that share corners with six equivalent WCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10W2 cuboctahedra, faces with two equivalent CeMg10W2 cuboctahedra, and faces with eight 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: 1655612
• Report Number(s): mp-1026808
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg-W
CeMg14W
crystal structure