Materials Data on Zr2(PO4)3 by Materials Project
Abstract
Zr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-774483
- 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; Zr2(PO4)3; O-P-Zr
- OSTI Identifier:
- 1302611
- DOI:
- https://doi.org/10.17188/1302611
Citation Formats
The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302611.
The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1302611
The Materials Project. 2020.
"Materials Data on Zr2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1302611. https://www.osti.gov/servlets/purl/1302611. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302611,
title = {Materials Data on Zr2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–32°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Zr and one P atom.},
doi = {10.17188/1302611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}