skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaBiClO2 by Materials Project

Abstract

CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553025
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; CaBiClO2; Bi-Ca-Cl-O
OSTI Identifier:
1267601
DOI:
10.17188/1267601

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaBiClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267601.
Persson, Kristin, & Project, Materials. Materials Data on CaBiClO2 by Materials Project. United States. doi:10.17188/1267601.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaBiClO2 by Materials Project". United States. doi:10.17188/1267601. https://www.osti.gov/servlets/purl/1267601. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267601,
title = {Materials Data on CaBiClO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1267601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: