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Title: Materials Data on Na5B(SO4)4 by Materials Project

Abstract

Na5B(SO4)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one BO4 tetrahedra, corners with four SO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.05 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six SO4 tetrahedra, and a faceface with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There aremore » a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. In the seventh Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two SO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, edges with three SO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five SO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.47 Å) and one longer (1.57 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two equivalent NaO6 octahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197581
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; Na5B(SO4)4; B-Na-O-S
OSTI Identifier:
1748882
DOI:
https://doi.org/10.17188/1748882

Citation Formats

The Materials Project. Materials Data on Na5B(SO4)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1748882.
The Materials Project. Materials Data on Na5B(SO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1748882
The Materials Project. 2019. "Materials Data on Na5B(SO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1748882. https://www.osti.gov/servlets/purl/1748882. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1748882,
title = {Materials Data on Na5B(SO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5B(SO4)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one BO4 tetrahedra, corners with four SO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.05 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six SO4 tetrahedra, and a faceface with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. In the seventh Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two SO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, edges with three SO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five SO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.47 Å) and one longer (1.57 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with two equivalent NaO6 octahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom.},
doi = {10.17188/1748882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}