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

Title: Materials Data on Ca5As3O14 by Materials Project

Abstract

Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atommore » to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1214218
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; Ca5As3O14; As-Ca-O
OSTI Identifier:
1705250
DOI:
https://doi.org/10.17188/1705250

Citation Formats

The Materials Project. Materials Data on Ca5As3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705250.
The Materials Project. Materials Data on Ca5As3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1705250
The Materials Project. 2020. "Materials Data on Ca5As3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1705250. https://www.osti.gov/servlets/purl/1705250. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705250,
title = {Materials Data on Ca5As3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atom to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.},
doi = {10.17188/1705250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}