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Title: Materials Data on NaB(S2O7)2 by Materials Project

Abstract

NaB(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners withmore » two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1020655
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; NaB(S2O7)2; B-Na-O-S
OSTI Identifier:
1351436
DOI:
10.17188/1351436

Citation Formats

The Materials Project. Materials Data on NaB(S2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351436.
The Materials Project. Materials Data on NaB(S2O7)2 by Materials Project. United States. doi:10.17188/1351436.
The Materials Project. 2020. "Materials Data on NaB(S2O7)2 by Materials Project". United States. doi:10.17188/1351436. https://www.osti.gov/servlets/purl/1351436. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1351436,
title = {Materials Data on NaB(S2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaB(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.},
doi = {10.17188/1351436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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