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Title: Materials Data on Sr2VAs2O9 by Materials Project

Abstract

Sr2VAs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.69 Å) and two longer (1.75 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 two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 41–49°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218545
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; Sr2VAs2O9; As-O-Sr-V
OSTI Identifier:
1683650
DOI:
https://doi.org/10.17188/1683650

Citation Formats

The Materials Project. Materials Data on Sr2VAs2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683650.
The Materials Project. Materials Data on Sr2VAs2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1683650
The Materials Project. 2020. "Materials Data on Sr2VAs2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1683650. https://www.osti.gov/servlets/purl/1683650. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1683650,
title = {Materials Data on Sr2VAs2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2VAs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.69 Å) and two longer (1.75 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 two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom.},
doi = {10.17188/1683650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}