Materials Data on Li5Fe3O8 by Materials Project

doi:10.17188/1306917

Title: Materials Data on Li5Fe3O8 by Materials Project

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Abstract

Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles rangemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-780216

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; Li5Fe3O8; Fe-Li-O

OSTI Identifier:: 1306917

DOI:: https://doi.org/10.17188/1306917

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                    The Materials Project. Materials Data on Li5Fe3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306917.

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                    The Materials Project. Materials Data on Li5Fe3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306917

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                    The Materials Project. 2020.  
"Materials Data on Li5Fe3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306917.  https://www.osti.gov/servlets/purl/1306917. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1306917,

  title        = {Materials Data on Li5Fe3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.05–2.11 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Li–O bond distances ranging from 2.11–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the second O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the third O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the fourth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the sixth O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the seventh O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the eighth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the tenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the eleventh O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the thirteenth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the fifteenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms.},

  doi          = {10.17188/1306917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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