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Title: Materials Data on K2PrZr(PO4)3 by Materials Project

Abstract

K2PrZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 3.09 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Pr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 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 two equivalent PrO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted linear geometry to one K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556867
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; K2PrZr(PO4)3; K-O-P-Pr-Zr
OSTI Identifier:
1269584
DOI:
https://doi.org/10.17188/1269584

Citation Formats

The Materials Project. Materials Data on K2PrZr(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269584.
The Materials Project. Materials Data on K2PrZr(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1269584
The Materials Project. 2020. "Materials Data on K2PrZr(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1269584. https://www.osti.gov/servlets/purl/1269584. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269584,
title = {Materials Data on K2PrZr(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2PrZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 3.09 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Pr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 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 two equivalent PrO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.},
doi = {10.17188/1269584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}