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Title: Materials Data on KCaBr3 by Materials Project

Abstract

KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998749
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KCaBr3; Br-Ca-K
OSTI Identifier:
1317389
DOI:
https://doi.org/10.17188/1317389

Citation Formats

The Materials Project. Materials Data on KCaBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317389.
The Materials Project. Materials Data on KCaBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317389
The Materials Project. 2020. "Materials Data on KCaBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317389. https://www.osti.gov/servlets/purl/1317389. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317389,
title = {Materials Data on KCaBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}