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Title: Materials Data on UAg3(AsO4)3 by Materials Project

Abstract

UAg3(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There aremore » a spread of Ag–O bond distances ranging from 2.41–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.24 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.81 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the twentieth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms.« less

Publication Date:
Other Number(s):
mp-645095
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; UAg3(AsO4)3; Ag-As-O-U
OSTI Identifier:
1280498
DOI:
https://doi.org/10.17188/1280498

Citation Formats

The Materials Project. Materials Data on UAg3(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280498.
The Materials Project. Materials Data on UAg3(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1280498
The Materials Project. 2020. "Materials Data on UAg3(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1280498. https://www.osti.gov/servlets/purl/1280498. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280498,
title = {Materials Data on UAg3(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UAg3(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.24 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.81 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the twentieth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms.},
doi = {10.17188/1280498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}