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Title: Materials Data on Ca4Bi2O by Materials Project

Abstract

Ca4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing CaBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.26 Å) and four longer (3.39 Å) Ca–Bi bond lengths. The Ca–O bond length is 2.74 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ca–Bi bond lengths are 3.34 Å. Both Ca–O bond lengths are 2.38 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-551873
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; Ca4Bi2O; Bi-Ca-O
OSTI Identifier:
1267515
DOI:
10.17188/1267515

Citation Formats

The Materials Project. Materials Data on Ca4Bi2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267515.
The Materials Project. Materials Data on Ca4Bi2O by Materials Project. United States. doi:10.17188/1267515.
The Materials Project. 2020. "Materials Data on Ca4Bi2O by Materials Project". United States. doi:10.17188/1267515. https://www.osti.gov/servlets/purl/1267515. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267515,
title = {Materials Data on Ca4Bi2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing CaBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.26 Å) and four longer (3.39 Å) Ca–Bi bond lengths. The Ca–O bond length is 2.74 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ca–Bi bond lengths are 3.34 Å. Both Ca–O bond lengths are 2.38 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1267515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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