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Title: Materials Data on Zr3(AsO5)4 by Materials Project

Abstract

Zr3(AsO5)4 crystallizes in the triclinic P-1 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 four AsO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.40 Å) Zr–O bond lengths. In the second Zr site, 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 2.08–2.13 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150more » degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 120 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 linear geometry to one Zr and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.23 Å. 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-1178613
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; Zr3(AsO5)4; As-O-Zr
OSTI Identifier:
1678554
DOI:
https://doi.org/10.17188/1678554

Citation Formats

The Materials Project. Materials Data on Zr3(AsO5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678554.
The Materials Project. Materials Data on Zr3(AsO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1678554
The Materials Project. 2020. "Materials Data on Zr3(AsO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1678554. https://www.osti.gov/servlets/purl/1678554. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1678554,
title = {Materials Data on Zr3(AsO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3(AsO5)4 crystallizes in the triclinic P-1 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 four AsO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.40 Å) Zr–O bond lengths. In the second Zr site, 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 2.08–2.13 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are ten 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 bent 120 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 linear geometry to one Zr and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1678554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}