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Title: Materials Data on KCaAsO12 by Materials Project

Abstract

KCaAsO12 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two KCaAsO12 sheets oriented in the (0, 1, 0) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.11 Å) and four longer (2.58 Å) Ca–O bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, Omore » is bonded in a distorted T-shaped geometry to one K, one Ca, and one O atom. The O–O bond length is 1.28 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1180993
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; KCaAsO12; As-Ca-K-O
OSTI Identifier:
1753528
DOI:
https://doi.org/10.17188/1753528

Citation Formats

The Materials Project. Materials Data on KCaAsO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753528.
The Materials Project. Materials Data on KCaAsO12 by Materials Project. United States. doi:https://doi.org/10.17188/1753528
The Materials Project. 2020. "Materials Data on KCaAsO12 by Materials Project". United States. doi:https://doi.org/10.17188/1753528. https://www.osti.gov/servlets/purl/1753528. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753528,
title = {Materials Data on KCaAsO12 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaAsO12 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two KCaAsO12 sheets oriented in the (0, 1, 0) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.11 Å) and four longer (2.58 Å) Ca–O bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one K, one Ca, and one O atom. The O–O bond length is 1.28 Å.},
doi = {10.17188/1753528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}