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Title: Materials Data on Ca5As3HO13 by Materials Project

Abstract

Ca5(AsO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded tomore » three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227603
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; Ca5As3HO13; As-Ca-H-O
OSTI Identifier:
1691042
DOI:
https://doi.org/10.17188/1691042

Citation Formats

The Materials Project. Materials Data on Ca5As3HO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691042.
The Materials Project. Materials Data on Ca5As3HO13 by Materials Project. United States. doi:https://doi.org/10.17188/1691042
The Materials Project. 2020. "Materials Data on Ca5As3HO13 by Materials Project". United States. doi:https://doi.org/10.17188/1691042. https://www.osti.gov/servlets/purl/1691042. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691042,
title = {Materials Data on Ca5As3HO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(AsO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom.},
doi = {10.17188/1691042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}