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Title: Materials Data on Ca11Sb10 by Materials Project

Abstract

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There aremore » two shorter (3.05 Å) and two longer (3.34 Å) Sb–Sb bond lengths. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 10-coordinate geometry to eight Ca2+ and two Sb+2.20- atoms. The Sb–Sb bond length is 2.99 Å.« less

Publication Date:
Other Number(s):
mp-12241
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca11Sb10; Ca-Sb
OSTI Identifier:
1188664
DOI:
https://doi.org/10.17188/1188664

Citation Formats

The Materials Project. Materials Data on Ca11Sb10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188664.
The Materials Project. Materials Data on Ca11Sb10 by Materials Project. United States. doi:https://doi.org/10.17188/1188664
The Materials Project. 2020. "Materials Data on Ca11Sb10 by Materials Project". United States. doi:https://doi.org/10.17188/1188664. https://www.osti.gov/servlets/purl/1188664. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1188664,
title = {Materials Data on Ca11Sb10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Sb–Sb bond lengths. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 10-coordinate geometry to eight Ca2+ and two Sb+2.20- atoms. The Sb–Sb bond length is 2.99 Å.},
doi = {10.17188/1188664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}