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Title: Materials Data on Sr3TaAs3O by Materials Project

Abstract

Sr3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five As3- and one O2- atom. There are a spread of Sr–As bond distances ranging from 3.16–3.44 Å. The Sr–O bond length is 2.53 Å. In the second Sr2+ site, Sr2+ is bonded to five As3- and one O2- atom to form distorted SrAs5O octahedra that share corners with two equivalent SrAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent SrAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–As bond distances ranging from 3.07–3.25 Å. The Sr–O bond length is 2.55 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent SrAs5O octahedra and an edgeedge with one SrAs5O octahedra. The corner-sharing octahedra tilt angles range from 12–80°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ta–As bond lengths. The Ta–O bond length is 1.89 Å. There are two inequivalent As3- sites. In the first As3- site, As3-more » is bonded to five Sr2+ and one Ta5+ atom to form AsSr5Ta octahedra that share corners with two equivalent AsSr5Ta octahedra, corners with four equivalent OSr3Ta tetrahedra, edges with ten AsSr5Ta octahedra, and an edgeedge with one OSr3Ta tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the second As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form distorted AsSr5Ta octahedra that share corners with six equivalent AsSr5Ta octahedra, corners with two equivalent OSr3Ta tetrahedra, edges with eight AsSr5Ta octahedra, and edges with two equivalent OSr3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 3–58°. O2- is bonded to three Sr2+ and one Ta5+ atom to form OSr3Ta tetrahedra that share corners with eight AsSr5Ta octahedra and edges with five AsSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–75°.« less

Publication Date:
Other Number(s):
mp-18199
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; Sr3TaAs3O; As-O-Sr-Ta
OSTI Identifier:
1192968
DOI:
https://doi.org/10.17188/1192968

Citation Formats

The Materials Project. Materials Data on Sr3TaAs3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192968.
The Materials Project. Materials Data on Sr3TaAs3O by Materials Project. United States. doi:https://doi.org/10.17188/1192968
The Materials Project. 2020. "Materials Data on Sr3TaAs3O by Materials Project". United States. doi:https://doi.org/10.17188/1192968. https://www.osti.gov/servlets/purl/1192968. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192968,
title = {Materials Data on Sr3TaAs3O by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five As3- and one O2- atom. There are a spread of Sr–As bond distances ranging from 3.16–3.44 Å. The Sr–O bond length is 2.53 Å. In the second Sr2+ site, Sr2+ is bonded to five As3- and one O2- atom to form distorted SrAs5O octahedra that share corners with two equivalent SrAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent SrAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–As bond distances ranging from 3.07–3.25 Å. The Sr–O bond length is 2.55 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent SrAs5O octahedra and an edgeedge with one SrAs5O octahedra. The corner-sharing octahedra tilt angles range from 12–80°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ta–As bond lengths. The Ta–O bond length is 1.89 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form AsSr5Ta octahedra that share corners with two equivalent AsSr5Ta octahedra, corners with four equivalent OSr3Ta tetrahedra, edges with ten AsSr5Ta octahedra, and an edgeedge with one OSr3Ta tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the second As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form distorted AsSr5Ta octahedra that share corners with six equivalent AsSr5Ta octahedra, corners with two equivalent OSr3Ta tetrahedra, edges with eight AsSr5Ta octahedra, and edges with two equivalent OSr3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 3–58°. O2- is bonded to three Sr2+ and one Ta5+ atom to form OSr3Ta tetrahedra that share corners with eight AsSr5Ta octahedra and edges with five AsSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–75°.},
doi = {10.17188/1192968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}