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Title: Materials Data on ZrAs2O9 by Materials Project

Abstract

ZrAs2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZrAs2O9 sheets oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three equivalent AsO4 tetrahedra and corners with three equivalent AsO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.00–2.27 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 trigonal pyramids that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of As–O bond distances ranging from 1.67–2.20 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of As–O bond distances ranging from 1.66–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a single-bond geometry to onemore » 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 single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178623
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; ZrAs2O9; As-O-Zr
OSTI Identifier:
1758728
DOI:
https://doi.org/10.17188/1758728

Citation Formats

The Materials Project. Materials Data on ZrAs2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758728.
The Materials Project. Materials Data on ZrAs2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1758728
The Materials Project. 2020. "Materials Data on ZrAs2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1758728. https://www.osti.gov/servlets/purl/1758728. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758728,
title = {Materials Data on ZrAs2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrAs2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZrAs2O9 sheets oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three equivalent AsO4 tetrahedra and corners with three equivalent AsO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.00–2.27 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 trigonal pyramids that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of As–O bond distances ranging from 1.67–2.20 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of As–O bond distances ranging from 1.66–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a single-bond geometry to 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 single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom.},
doi = {10.17188/1758728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}