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Title: Materials Data on Ca3(PO4)2 by Materials Project

Abstract

Ca3(PO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.59 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 six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-753711
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; Ca3(PO4)2; Ca-O-P
OSTI Identifier:
1289107
DOI:
https://doi.org/10.17188/1289107

Citation Formats

The Materials Project. Materials Data on Ca3(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289107.
The Materials Project. Materials Data on Ca3(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1289107
The Materials Project. 2020. "Materials Data on Ca3(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1289107. https://www.osti.gov/servlets/purl/1289107. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289107,
title = {Materials Data on Ca3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(PO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.59 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 six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.},
doi = {10.17188/1289107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}