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Title: Materials Data on Li3Co13O5F19 by Materials Project

Abstract

Li3Co13O5F19 is Ilmenite-derived structured and 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 F1- atoms to form LiF6 octahedra that share corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–F bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, an edgeedge with one CoOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–F bond distances ranging from 1.98–2.11 Å. In the third Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two CoOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–33°. Theremore » are one shorter (2.02 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.01–2.19 Å. There are thirteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.08–2.40 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.10–2.43 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiF6 octahedra, corners with two equivalent CoOF5 octahedra, corners with two equivalent CoOF5 pentagonal pyramids, edges with two LiF6 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–56°. The Co–O bond length is 1.92 Å. There are a spread of Co–F bond distances ranging from 2.08–2.29 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.43 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiF6 octahedra, corners with four CoOF5 octahedra, edges with two LiF6 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–60°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.08–2.24 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with three CoO3F3 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.05–2.31 Å. In the seventh Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Co–O bond distances ranging from 2.02–2.06 Å. There are a spread of Co–F bond distances ranging from 2.11–2.16 Å. In the eighth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.08–2.36 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.13–2.33 Å. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.02–2.30 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 pentagonal pyramids that share corners with two LiF6 octahedra, edges with two LiF6 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Co–F bond distances ranging from 2.00–2.16 Å. In the twelfth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. The Co–O bond length is 1.98 Å. There are a spread of Co–F bond distances ranging from 2.03–2.27 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiF6 octahedra, corners with two CoOF5 pentagonal pyramids, an edgeedge with one LiF6 octahedra, an edgeedge with one CoO3F3 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–45°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.05–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, and corners with four FLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra and corners with two FLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share a cornercorner with one OCo4 tetrahedra, corners with four FLiCo3 trigonal pyramids, and an edgeedge with one OCo4 tetrahedra. In the fifth O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with two equivalent OCo4 tetrahedra, corners with five FLiCo3 trigonal pyramids, and an edgeedge with one OCo4 tetrahedra. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with four OCo4 tetrahedra, corners with two FLiCo3 trigonal pyramids, and an edgeedge with one FLiCo3 trigonal pyramid. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the twelfth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with four OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, a cornercorner with one FLiCo3 trigonal pyramid, and an edgeedge with one FLiCo3 trigonal pyramid. In the thirteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, a cornercorner with one FLiCo3 trigonal pyramid, and an edgeedge with one FLiCo3 trigonal pyramid. In the fourteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra and edges with two FLiCo3 trigonal pyramids. In the fifteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with three OCo4 tetrahedra and an edgeedge with one FLiCo3 trigonal pyramid. In the sixteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-764094
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; Li3Co13O5F19; Co-F-Li-O
OSTI Identifier:
1294386
DOI:
https://doi.org/10.17188/1294386

Citation Formats

The Materials Project. Materials Data on Li3Co13O5F19 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1294386.
The Materials Project. Materials Data on Li3Co13O5F19 by Materials Project. United States. doi:https://doi.org/10.17188/1294386
The Materials Project. 2017. "Materials Data on Li3Co13O5F19 by Materials Project". United States. doi:https://doi.org/10.17188/1294386. https://www.osti.gov/servlets/purl/1294386. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1294386,
title = {Materials Data on Li3Co13O5F19 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Co13O5F19 is Ilmenite-derived structured and 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 F1- atoms to form LiF6 octahedra that share corners with two CoOF5 octahedra, a cornercorner with one CoOF5 pentagonal pyramid, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–F bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, an edgeedge with one CoOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–F bond distances ranging from 1.98–2.11 Å. In the third Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, edges with two CoOF5 octahedra, and edges with two CoOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are one shorter (2.02 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.01–2.19 Å. There are thirteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.08–2.40 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.10–2.43 Å. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiF6 octahedra, corners with two equivalent CoOF5 octahedra, corners with two equivalent CoOF5 pentagonal pyramids, edges with two LiF6 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–56°. The Co–O bond length is 1.92 Å. There are a spread of Co–F bond distances ranging from 2.08–2.29 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.15–2.43 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share corners with two LiF6 octahedra, corners with four CoOF5 octahedra, edges with two LiF6 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–60°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.08–2.24 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with three CoO3F3 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. The Co–O bond length is 1.93 Å. There are a spread of Co–F bond distances ranging from 2.05–2.31 Å. In the seventh Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Co–O bond distances ranging from 2.02–2.06 Å. There are a spread of Co–F bond distances ranging from 2.11–2.16 Å. In the eighth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.08–2.36 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.13–2.33 Å. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.02–2.30 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 pentagonal pyramids that share corners with two LiF6 octahedra, edges with two LiF6 octahedra, edges with two CoOF5 octahedra, and an edgeedge with one CoOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Co–F bond distances ranging from 2.00–2.16 Å. In the twelfth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoOF5 octahedra, corners with two CoOF5 pentagonal pyramids, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. The Co–O bond length is 1.98 Å. There are a spread of Co–F bond distances ranging from 2.03–2.27 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two LiF6 octahedra, corners with two CoOF5 pentagonal pyramids, an edgeedge with one LiF6 octahedra, an edgeedge with one CoO3F3 octahedra, and an edgeedge with one CoF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–45°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.05–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, and corners with four FLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra and corners with two FLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share a cornercorner with one OCo4 tetrahedra, corners with four FLiCo3 trigonal pyramids, and an edgeedge with one OCo4 tetrahedra. In the fifth O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with two equivalent OCo4 tetrahedra, corners with five FLiCo3 trigonal pyramids, and an edgeedge with one OCo4 tetrahedra. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with four OCo4 tetrahedra, corners with two FLiCo3 trigonal pyramids, and an edgeedge with one FLiCo3 trigonal pyramid. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the twelfth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with four OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, a cornercorner with one FLiCo3 trigonal pyramid, and an edgeedge with one FLiCo3 trigonal pyramid. In the thirteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, a cornercorner with one FLiCo3 trigonal pyramid, and an edgeedge with one FLiCo3 trigonal pyramid. In the fourteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OCo4 tetrahedra and edges with two FLiCo3 trigonal pyramids. In the fifteenth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share corners with three OCo4 tetrahedra and an edgeedge with one FLiCo3 trigonal pyramid. In the sixteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Co2+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Co2+ atoms.},
doi = {10.17188/1294386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}