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Title: Materials Data on Na2Co(SO4)2 by Materials Project

Abstract

Na2Co(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with five SO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tiltmore » angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the fourth 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 2.45–2.57 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 2.37–2.67 Å. In the sixth 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 2.34–2.77 Å. In the seventh 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 2.45–2.94 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO6 pentagonal pyramids, and an edgeedge with one SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one SO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.08–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.32 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–65°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form distorted corner-sharing ONa2CoS tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-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 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form a mixture of distorted corner and edge-sharing ONa2CoS tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form a mixture of distorted corner and edge-sharing ONa2CoS tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1195828
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; Na2Co(SO4)2; Co-Na-O-S
OSTI Identifier:
1733048
DOI:
https://doi.org/10.17188/1733048

Citation Formats

The Materials Project. Materials Data on Na2Co(SO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1733048.
The Materials Project. Materials Data on Na2Co(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733048
The Materials Project. 2019. "Materials Data on Na2Co(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733048. https://www.osti.gov/servlets/purl/1733048. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733048,
title = {Materials Data on Na2Co(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Co(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with five SO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Na–O bond distances ranging from 2.32–2.38 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the fourth 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 2.45–2.57 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 2.37–2.67 Å. In the sixth 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 2.34–2.77 Å. In the seventh 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 2.45–2.94 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO6 pentagonal pyramids, and an edgeedge with one SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one SO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.08–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.32 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–65°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form distorted corner-sharing ONa2CoS tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-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 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form a mixture of distorted corner and edge-sharing ONa2CoS tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded to two Na1+, one Co2+, and one S6+ atom to form a mixture of distorted corner and edge-sharing ONa2CoS tetrahedra.},
doi = {10.17188/1733048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}