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

Title: Materials Data on Ca5P3O13 by Materials Project

Abstract

Ca5P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first 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 2.40–2.78 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, Pmore » is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202624
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; Ca5P3O13; Ca-O-P
OSTI Identifier:
1715328
DOI:
https://doi.org/10.17188/1715328

Citation Formats

The Materials Project. Materials Data on Ca5P3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715328.
The Materials Project. Materials Data on Ca5P3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1715328
The Materials Project. 2020. "Materials Data on Ca5P3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1715328. https://www.osti.gov/servlets/purl/1715328. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1715328,
title = {Materials Data on Ca5P3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first 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 2.40–2.78 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.02 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms.},
doi = {10.17188/1715328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}