Materials Data on Na2YbCdSb2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738771· OSTI ID:1738771

Na2YbCdSb2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are three shorter (3.31 Å) and two longer (3.65 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with six equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent YbSb5 square pyramids, and edges with two equivalent CdSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.10–3.16 Å. Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, corners with six equivalent NaSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, edges with two equivalent NaSb4 tetrahedra, and edges with four equivalent CdSb4 tetrahedra. There are a spread of Yb–Sb bond distances ranging from 3.19–3.32 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with two equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, and edges with two equivalent NaSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.02 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three Na1+, four equivalent Yb2+, and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Na1+, 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: 1738771
• Report Number(s): mp-1102129
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Na-Sb-Yb
Na2YbCdSb2
crystal structure