Materials Data on Li2Cr3BiO8 by Materials Project

doi:10.17188/1301546

Title: Materials Data on Li2Cr3BiO8 by Materials Project

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Abstract

Li2Cr3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-772967

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; Li2Cr3BiO8; Bi-Cr-Li-O

OSTI Identifier:: 1301546

DOI:: https://doi.org/10.17188/1301546

Citation Formats


                    The Materials Project. Materials Data on Li2Cr3BiO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301546.

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                    The Materials Project. Materials Data on Li2Cr3BiO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301546

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                    The Materials Project. 2020.  
"Materials Data on Li2Cr3BiO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301546.  https://www.osti.gov/servlets/purl/1301546. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1301546,

  title        = {Materials Data on Li2Cr3BiO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Cr3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom.},

  doi          = {10.17188/1301546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301546

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