Materials Data on Li2SbAsCO7 by Materials Project

doi:10.17188/1300857

Title: Materials Data on Li2SbAsCO7 by Materials Project

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Abstract

Li2CSbAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SbO5 square pyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-771804

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; Li2SbAsCO7; As-C-Li-O-Sb

OSTI Identifier:: 1300857

DOI:: https://doi.org/10.17188/1300857

Citation Formats


                    The Materials Project. Materials Data on Li2SbAsCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300857.

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                    The Materials Project. Materials Data on Li2SbAsCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300857

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                    The Materials Project. 2020.  
"Materials Data on Li2SbAsCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300857.  https://www.osti.gov/servlets/purl/1300857. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1300857,

  title        = {Materials Data on Li2SbAsCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CSbAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SbO5 square pyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one As5+ atom.},

  doi          = {10.17188/1300857},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1300857

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