Materials Data on KAsSe3O by Materials Project

doi:10.17188/1722069

Title: Materials Data on KAsSe3O by Materials Project

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Abstract

KAsSe3O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two KAsSe3O sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a rectangular see-saw-like geometry to four Se+0.67+ atoms. There are a spread of As–Se bond distances ranging from 2.43–2.66 Å. In the second As1- site, As1- is bonded to four Se+0.67+ atoms to form corner-sharing AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.45–2.79 Å. There are six inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted linear geometry to two equivalent As1- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a bent 150 degrees geometry to two equivalent As1- atoms. In the third Se+0.67+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224684

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; KAsSe3O; As-K-O-Se

OSTI Identifier:: 1722069

DOI:: https://doi.org/10.17188/1722069

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                    The Materials Project. Materials Data on KAsSe3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722069.

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                    The Materials Project. Materials Data on KAsSe3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1722069

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                    The Materials Project. 2020.  
"Materials Data on KAsSe3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1722069.  https://www.osti.gov/servlets/purl/1722069. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1722069,

  title        = {Materials Data on KAsSe3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAsSe3O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two KAsSe3O sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a rectangular see-saw-like geometry to four Se+0.67+ atoms. There are a spread of As–Se bond distances ranging from 2.43–2.66 Å. In the second As1- site, As1- is bonded to four Se+0.67+ atoms to form corner-sharing AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.45–2.79 Å. There are six inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted linear geometry to two equivalent As1- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a bent 150 degrees geometry to two equivalent As1- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fourth Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fifth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.78 Å. In the sixth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom.},

  doi          = {10.17188/1722069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722069

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