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Title: Materials Data on AgAsO3 by Materials Project

Abstract

AgAsO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.64 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.15 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.63 Å. In the sixth Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share a cornercorner with one AsO6 octahedra and corners with five AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are amore » spread of Ag–O bond distances ranging from 2.33–2.81 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one AgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and corners with two equivalent AgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.85–1.89 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and a cornercorner with one AgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and corners with two equivalent AgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ag1+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-558950
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; AgAsO3; Ag-As-O
OSTI Identifier:
1270573
DOI:
10.17188/1270573

Citation Formats

The Materials Project. Materials Data on AgAsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270573.
The Materials Project. Materials Data on AgAsO3 by Materials Project. United States. doi:10.17188/1270573.
The Materials Project. 2020. "Materials Data on AgAsO3 by Materials Project". United States. doi:10.17188/1270573. https://www.osti.gov/servlets/purl/1270573. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270573,
title = {Materials Data on AgAsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {AgAsO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.64 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.15 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.63 Å. In the sixth Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share a cornercorner with one AsO6 octahedra and corners with five AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ag–O bond distances ranging from 2.33–2.81 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one AgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and corners with two equivalent AgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.85–1.89 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and a cornercorner with one AgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AsO6 octahedra and corners with two equivalent AgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ag1+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom.},
doi = {10.17188/1270573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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