Materials Data on BaYbCdSb2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1310434· OSTI ID:1310434

BaYbCdSb2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with seven equivalent YbSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ba–Sb bond distances ranging from 3.51–3.88 Å. Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven equivalent BaSb6 octahedra, corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent YbSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are one shorter (3.19 Å) and four longer (3.26 Å) Yb–Sb bond lengths. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with four equivalent YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Cd–Sb bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent Ba2+, four equivalent Yb2+, and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Ba2+, one Yb2+, and two equivalent Cd2+ atoms.

• 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: 1310434
• Report Number(s): mp-865143
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cd-Sb-Yb
BaYbCdSb2
crystal structure