Materials Data on Yb2CdSb2 by Materials Project

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

DOI:https://doi.org/10.17188/1274937· OSTI ID:1274937

Yb2CdSb2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven equivalent YbSb6 octahedra, corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, edges with four equivalent YbSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.23 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with seven equivalent YbSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent YbSb6 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 10°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.78 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with four equivalent YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 19–70°. There are a spread of Cd–Sb bond distances ranging from 2.85–3.01 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six 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: 1274937
• Report Number(s): mp-569106
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Sb-Yb
Yb2CdSb2
crystal structure