Materials Data on K4Sr2SnAs4 by Materials Project

doi:10.17188/1732367

Title: Materials Data on K4Sr2SnAs4 by Materials Project

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Abstract

K4Sr2SnAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.79 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.53 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.48 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.35–3.56 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five As3- atoms to form distorted SrAs5 square pyramids that share corners with two equivalent SrAs5 square pyramids, a cornercorner with one SnAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. There are a spread of Sr–As bond distances ranging from 3.20–3.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1223933

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; K4Sr2SnAs4; As-K-Sn-Sr

OSTI Identifier:: 1732367

DOI:: https://doi.org/10.17188/1732367

Citation Formats


                    The Materials Project. Materials Data on K4Sr2SnAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732367.

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                    The Materials Project. Materials Data on K4Sr2SnAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732367

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                    The Materials Project. 2020.  
"Materials Data on K4Sr2SnAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732367.  https://www.osti.gov/servlets/purl/1732367. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1732367,

  title        = {Materials Data on K4Sr2SnAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Sr2SnAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.79 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.53 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.24–3.48 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.35–3.56 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five As3- atoms to form distorted SrAs5 square pyramids that share corners with two equivalent SrAs5 square pyramids, a cornercorner with one SnAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. There are a spread of Sr–As bond distances ranging from 3.20–3.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sr–As bond distances ranging from 3.21–3.61 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share a cornercorner with one SrAs5 square pyramid and edges with two equivalent SrAs5 square pyramids. There are a spread of Sn–As bond distances ranging from 2.65–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Sr2+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, two Sr2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Sr2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Sr2+, and one Sn4+ atom.},

  doi          = {10.17188/1732367},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732367

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