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Title: Materials Data on Sr5As5HO18 by Materials Project

Abstract

Sr5(As2O7)2(AsO3OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 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 2.56–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth 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 2.58–2.87 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are amore » spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.70 Å) and one longer (1.82 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent SrO7 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 fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one As5+, and one H1+ 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 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one As5+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-709350
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; Sr5As5HO18; As-H-O-Sr
OSTI Identifier:
1286578
DOI:
https://doi.org/10.17188/1286578

Citation Formats

The Materials Project. Materials Data on Sr5As5HO18 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286578.
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The Materials Project. Materials Data on Sr5As5HO18 by Materials Project. United States. doi:https://doi.org/10.17188/1286578
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The Materials Project. 2017. "Materials Data on Sr5As5HO18 by Materials Project". United States. doi:https://doi.org/10.17188/1286578. https://www.osti.gov/servlets/purl/1286578. Pub date:Thu May 11 00:00:00 EDT 2017
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@article{osti_1286578,
title = {Materials Data on Sr5As5HO18 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5(As2O7)2(AsO3OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 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 2.56–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth 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 2.58–2.87 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.70 Å) and one longer (1.82 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent SrO7 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 fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one As5+, and one H1+ 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 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one As5+, and one H1+ atom.},
doi = {10.17188/1286578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}
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DOI: https://doi.org/10.17188/1286578
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