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

Title: Materials Data on Ca2BClO3 by Materials Project

Abstract

Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, 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 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1-more » is bonded in a 5-coordinate geometry to five Ca2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554263
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; Ca2BClO3; B-Ca-Cl-O
OSTI Identifier:
1267823
DOI:
10.17188/1267823

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2BClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267823.
Persson, Kristin, & Project, Materials. Materials Data on Ca2BClO3 by Materials Project. United States. doi:10.17188/1267823.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2BClO3 by Materials Project". United States. doi:10.17188/1267823. https://www.osti.gov/servlets/purl/1267823. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1267823,
title = {Materials Data on Ca2BClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, 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 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},
doi = {10.17188/1267823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: