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

Abstract

LiCo(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.25 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6more » octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.08 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 a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1176804
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Co-Li-O-S; LiCo(SO4)2; crystal structure
OSTI Identifier:
1695275
DOI:
https://doi.org/10.17188/1695275

Citation Formats

Materials Data on LiCo(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695275.
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Materials Data on LiCo(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695275
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2020. "Materials Data on LiCo(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695275. https://www.osti.gov/servlets/purl/1695275. Pub date:Thu Apr 30 04:00:00 UTC 2020
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@article{osti_1695275,
title = {Materials Data on LiCo(SO4)2 by Materials Project},
abstractNote = {LiCo(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.25 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.08 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 a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom.},
doi = {10.17188/1695275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 04:00:00 UTC 2020},
month = {Thu Apr 30 04:00:00 UTC 2020}
}
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DOI: https://doi.org/10.17188/1695275
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