Title: Materials Data on Na3H(SO4)2 by Materials Project

Abstract

Na3H(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Na–O bond distances ranging from 2.22–2.61 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. In the fourth 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 2.35–2.93 Å. In the fifth Na1+ site, Na1+more » is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are a spread of Na–O bond distances ranging from 2.21–2.58 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the eighth 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 2.36–2.87 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the tenth 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 2.35–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. In the twelfth 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 2.34–2.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, 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 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-707941

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; Na3H(SO4)2; H-Na-O-S

OSTI Identifier:

1286519

DOI:

https://doi.org/10.17188/1286519