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Title: Materials Data on Ca11Bi10 by Materials Project

Abstract

Ca11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Bi atoms to form a mixture of distorted corner, edge, and face-sharing CaBi7 pentagonal bipyramids. There are a spread of Ca–Bi bond distances ranging from 3.26–3.71 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.05–3.89 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.58–3.73 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.27–3.58 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Bi site, Bi is bonded in a 11-coordinate geometry to seven Ca and four Bi atoms. There are two shortermore » (3.24 Å) and two longer (3.34 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.20 Å.« less

Publication Date:
Other Number(s):
mp-27298
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; Ca11Bi10; Bi-Ca
OSTI Identifier:
1201496
DOI:
https://doi.org/10.17188/1201496

Citation Formats

The Materials Project. Materials Data on Ca11Bi10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1201496.
The Materials Project. Materials Data on Ca11Bi10 by Materials Project. United States. doi:https://doi.org/10.17188/1201496
The Materials Project. 2017. "Materials Data on Ca11Bi10 by Materials Project". United States. doi:https://doi.org/10.17188/1201496. https://www.osti.gov/servlets/purl/1201496. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1201496,
title = {Materials Data on Ca11Bi10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Bi atoms to form a mixture of distorted corner, edge, and face-sharing CaBi7 pentagonal bipyramids. There are a spread of Ca–Bi bond distances ranging from 3.26–3.71 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.05–3.89 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.58–3.73 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.27–3.58 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Bi site, Bi is bonded in a 11-coordinate geometry to seven Ca and four Bi atoms. There are two shorter (3.24 Å) and two longer (3.34 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. The Bi–Bi bond length is 3.20 Å.},
doi = {10.17188/1201496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}