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Title: Materials Data on Na2YbCdSb2 by Materials Project

Abstract

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 equivalentmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1102129
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2YbCdSb2; Cd-Na-Sb-Yb
OSTI Identifier:
1738771
DOI:
https://doi.org/10.17188/1738771

Citation Formats

The Materials Project. Materials Data on Na2YbCdSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738771.
The Materials Project. Materials Data on Na2YbCdSb2 by Materials Project. United States. doi:https://doi.org/10.17188/1738771
The Materials Project. 2020. "Materials Data on Na2YbCdSb2 by Materials Project". United States. doi:https://doi.org/10.17188/1738771. https://www.osti.gov/servlets/purl/1738771. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738771,
title = {Materials Data on Na2YbCdSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1738771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}