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Title: Materials Data on Ca10P6O25 by Materials Project

Abstract

Ca10(PO4)6O crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.45–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.47 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the fourth 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 2.17–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. Inmore » the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted edge-sharing OCa3P tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29760
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; Ca10P6O25; Ca-O-P
OSTI Identifier:
1204224
DOI:
https://doi.org/10.17188/1204224

Citation Formats

The Materials Project. Materials Data on Ca10P6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204224.
The Materials Project. Materials Data on Ca10P6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1204224
The Materials Project. 2020. "Materials Data on Ca10P6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1204224. https://www.osti.gov/servlets/purl/1204224. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204224,
title = {Materials Data on Ca10P6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca10(PO4)6O crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.45–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.47 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the fourth 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 2.17–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted edge-sharing OCa3P tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.},
doi = {10.17188/1204224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}