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Title: Materials Data on CaZr4(PO4)6 by Materials Project

Abstract

CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+more » atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556440
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; CaZr4(PO4)6; Ca-O-P-Zr
OSTI Identifier:
1269354
DOI:
10.17188/1269354

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaZr4(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269354.
Persson, Kristin, & Project, Materials. Materials Data on CaZr4(PO4)6 by Materials Project. United States. doi:10.17188/1269354.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaZr4(PO4)6 by Materials Project". United States. doi:10.17188/1269354. https://www.osti.gov/servlets/purl/1269354. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269354,
title = {Materials Data on CaZr4(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1269354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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