Materials Data on Li14Co13O28 by Materials Project

doi:10.17188/1282022

Title: Materials Data on Li14Co13O28 by Materials Project

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Abstract

Li14Co13O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-777836

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; Li14Co13O28; Co-Li-O

OSTI Identifier:: 1282022

DOI:: https://doi.org/10.17188/1282022

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                    The Materials Project. Materials Data on Li14Co13O28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282022.

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                    The Materials Project. Materials Data on Li14Co13O28 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282022

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                    The Materials Project. 2020.  
"Materials Data on Li14Co13O28 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282022.  https://www.osti.gov/servlets/purl/1282022. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282022,

  title        = {Materials Data on Li14Co13O28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li14Co13O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are seven inequivalent Co+3.23+ sites. In the first Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. In the second Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. In the third Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the fourth Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. In the fifth Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There is five shorter (1.93 Å) and one longer (1.95 Å) Co–O bond length. In the sixth Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the seventh Co+3.23+ site, Co+3.23+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. All Co–O bond lengths are 1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Co+3.23+ atoms to form OLi3Co2 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLi3Co2 square pyramids, and edges with eight OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with four OLi3Co3 octahedra, corners with two equivalent OLi3Co2 square pyramids, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with four OLi3Co3 octahedra, corners with two OLi3Co2 square pyramids, edges with eleven OLi3Co3 octahedra, and an edgeedge with one OLi3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi3Co2 square pyramid, edges with eight OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with four OLi3Co3 octahedra, corners with two OLi3Co2 square pyramids, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra, edges with nine OLi3Co3 octahedra, and edges with three OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+ and two Co+3.23+ atoms to form OLi3Co2 square pyramids that share corners with four OLi3Co3 octahedra, corners with five OLi3Co2 square pyramids, and edges with eight OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi3Co2 square pyramid, edges with nine OLi3Co3 octahedra, and edges with three OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra, edges with nine OLi3Co3 octahedra, and edges with three OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi3Co2 square pyramid, edges with eleven OLi3Co3 octahedra, and an edgeedge with one OLi3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with four OLi3Co3 octahedra, corners with two OLi3Co2 square pyramids, edges with ten OLi3Co3 octahedra, and edges with two OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with four OLi3Co3 octahedra, corners with two equivalent OLi3Co2 square pyramids, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+3.23+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLi3Co2 square pyramid, edges with eleven OLi3Co3 octahedra, and an edgeedge with one OLi3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three Li1+ and two Co+3.23+ atoms to form OLi3Co2 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLi3Co2 square pyramids, and edges with eight OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.},

  doi          = {10.17188/1282022},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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