Materials Data on LaBeOs2 by Materials Project

Dataset · Fri Jul 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279178· OSTI ID:1279178

BeLaOs2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Os2- atoms to form BeOs4 tetrahedra that share corners with four equivalent OsLa4Os4 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, edges with six equivalent OsLa4Os4 tetrahedra, and faces with four equivalent LaOs10 tetrahedra. All Be–Os bond lengths are 2.82 Å. La2+ is bonded to ten Os2- atoms to form distorted LaOs10 tetrahedra that share corners with six equivalent LaOs10 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with sixteen OsLa4Os4 tetrahedra, edges with six equivalent OsLa6Be4Os4 tetrahedra, faces with four equivalent BeOs4 tetrahedra, faces with four equivalent OsLa4Os4 tetrahedra, and faces with twelve equivalent LaOs10 tetrahedra. There are four shorter (2.82 Å) and six longer (3.25 Å) La–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to four equivalent La2+ and four equivalent Os2- atoms to form distorted OsLa4Os4 tetrahedra that share corners with four equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, corners with twelve equivalent OsLa6Be4Os4 tetrahedra, edges with six equivalent BeOs4 tetrahedra, edges with twelve equivalent OsLa4Os4 tetrahedra, faces with four equivalent LaOs10 tetrahedra, and faces with four equivalent OsLa6Be4Os4 tetrahedra. All Os–Os bond lengths are 2.82 Å. In the second Os2- site, Os2- is bonded to four equivalent Be2+, six equivalent La2+, and four equivalent Os2- atoms to form distorted OsLa6Be4Os4 tetrahedra that share corners with four equivalent LaOs10 tetrahedra, corners with eighteen OsLa4Os4 tetrahedra, edges with six equivalent LaOs10 tetrahedra, and faces with sixteen OsLa4Os4 tetrahedra.

• 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: 1279178
• Report Number(s): mp-631487
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-La-Os
LaBeOs2
crystal structure