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Title: Materials Data on Na3AsH24SeO15 by Materials Project

Abstract

Na3AsH22SeO14H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one Na3AsH22SeO14 framework. In the Na3AsH22SeO14 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. As5+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The As–Se bond length is 2.33 Å. There is two shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. There are twenty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.78 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se2- is bonded in a single-bond geometry to one As5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom.« less

Publication Date:
Other Number(s):
mp-707391
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; Na3AsH24SeO15; As-H-Na-O-Se
OSTI Identifier:
1286395
DOI:
10.17188/1286395

Citation Formats

The Materials Project. Materials Data on Na3AsH24SeO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286395.
The Materials Project. Materials Data on Na3AsH24SeO15 by Materials Project. United States. doi:10.17188/1286395.
The Materials Project. 2020. "Materials Data on Na3AsH24SeO15 by Materials Project". United States. doi:10.17188/1286395. https://www.osti.gov/servlets/purl/1286395. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286395,
title = {Materials Data on Na3AsH24SeO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AsH22SeO14H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one Na3AsH22SeO14 framework. In the Na3AsH22SeO14 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. As5+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The As–Se bond length is 2.33 Å. There is two shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. There are twenty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.78 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se2- is bonded in a single-bond geometry to one As5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom.},
doi = {10.17188/1286395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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