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Title: Materials Data on Ca5P3O12F by Materials Project

Abstract

Ca5(PO4)3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. The Ca–F bond length is 2.33 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 2.42–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are three 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 4-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. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-6473
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca5P3O12F; Ca-F-O-P
OSTI Identifier:
1280693
DOI:
https://doi.org/10.17188/1280693

Citation Formats

The Materials Project. Materials Data on Ca5P3O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280693.
The Materials Project. Materials Data on Ca5P3O12F by Materials Project. United States. doi:https://doi.org/10.17188/1280693
The Materials Project. 2020. "Materials Data on Ca5P3O12F by Materials Project". United States. doi:https://doi.org/10.17188/1280693. https://www.osti.gov/servlets/purl/1280693. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280693,
title = {Materials Data on Ca5P3O12F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(PO4)3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. The Ca–F bond length is 2.33 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 2.42–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are three 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 4-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. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1280693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}