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Title: Materials Data on Ca10P6SeO24 by Materials Project

Abstract

Ca10(PO4)6Se crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Se2- and six O2- atoms. The Ca–Se bond length is 3.01 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. 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 2.47–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Ca–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. Se2- is bonded in a distorted octahedral geometry to six equivalent Ca2+ atoms. There are four 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-more » site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. 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.« less

Authors:
Publication Date:
Other Number(s):
mp-17516
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; Ca10P6SeO24; Ca-O-P-Se
OSTI Identifier:
1192551
DOI:
https://doi.org/10.17188/1192551

Citation Formats

The Materials Project. Materials Data on Ca10P6SeO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192551.
The Materials Project. Materials Data on Ca10P6SeO24 by Materials Project. United States. doi:https://doi.org/10.17188/1192551
The Materials Project. 2020. "Materials Data on Ca10P6SeO24 by Materials Project". United States. doi:https://doi.org/10.17188/1192551. https://www.osti.gov/servlets/purl/1192551. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192551,
title = {Materials Data on Ca10P6SeO24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca10(PO4)6Se crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Se2- and six O2- atoms. The Ca–Se bond length is 3.01 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. 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 2.47–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Ca–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. Se2- is bonded in a distorted octahedral geometry to six equivalent Ca2+ atoms. There are four 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 1-coordinate geometry to three Ca2+ and one P5+ atom. 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.},
doi = {10.17188/1192551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}