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Title: Materials Data on Zr6P2O by Materials Project

Abstract

Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-1215342
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; Zr6P2O; O-P-Zr
OSTI Identifier:
1695793
DOI:
https://doi.org/10.17188/1695793

Citation Formats

The Materials Project. Materials Data on Zr6P2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695793.
The Materials Project. Materials Data on Zr6P2O by Materials Project. United States. doi:https://doi.org/10.17188/1695793
The Materials Project. 2020. "Materials Data on Zr6P2O by Materials Project". United States. doi:https://doi.org/10.17188/1695793. https://www.osti.gov/servlets/purl/1695793. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695793,
title = {Materials Data on Zr6P2O by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.},
doi = {10.17188/1695793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}