skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiZr2(AsO4)3 by Materials Project

Abstract

LiZr2(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–42°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+more » is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zr4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1202818
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiZr2(AsO4)3; As-Li-O-Zr
OSTI Identifier:
1662795
DOI:
https://doi.org/10.17188/1662795

Citation Formats

The Materials Project. Materials Data on LiZr2(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662795.
The Materials Project. Materials Data on LiZr2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662795
The Materials Project. 2020. "Materials Data on LiZr2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662795. https://www.osti.gov/servlets/purl/1662795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662795,
title = {Materials Data on LiZr2(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZr2(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–42°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of As–O bond distances ranging from 1.69–1.72 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zr4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one As5+ atom.},
doi = {10.17188/1662795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}