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Title: Materials Data on Zr(AsO5)2 by Materials Project

Abstract

Zr(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Zr(AsO5)2 sheet oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There is one shorter (1.70 Å) and three longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of As–O bond distances ranging from 1.70–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In themore » third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178615
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; Zr(AsO5)2; As-O-Zr
OSTI Identifier:
1731428
DOI:
https://doi.org/10.17188/1731428

Citation Formats

The Materials Project. Materials Data on Zr(AsO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731428.
The Materials Project. Materials Data on Zr(AsO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731428
The Materials Project. 2020. "Materials Data on Zr(AsO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731428. https://www.osti.gov/servlets/purl/1731428. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731428,
title = {Materials Data on Zr(AsO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Zr(AsO5)2 sheet oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There is one shorter (1.70 Å) and three longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of As–O bond distances ranging from 1.70–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1731428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}