Materials Data on Sr4As3 by Materials Project

doi:10.17188/1203825

Title: Materials Data on Sr4As3 by Materials Project

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Abstract

Sr4As3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.08–3.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.10–3.72 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to five As+2.67- atoms to form distorted SrAs5 trigonal bipyramids that share corners with three equivalent SrAs4 trigonal pyramids, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two equivalent SrAs5 trigonal bipyramids. There are a spread of Sr–As bond distances ranging from 3.11–3.46 Å. In the fifth Sr2+ site, Sr2+ is bonded to four As+2.67- atoms to form SrAs4 trigonal pyramids that share corners with six equivalent SrAs5 trigonal bipyramids and an edgeedge with one SrAs4 trigonal pyramid. There are a spread of Sr–As bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29424

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; Sr4As3; As-Sr

OSTI Identifier:: 1203825

DOI:: https://doi.org/10.17188/1203825

Citation Formats


                    The Materials Project. Materials Data on Sr4As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203825.

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                    The Materials Project. Materials Data on Sr4As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203825

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                    The Materials Project. 2020.  
"Materials Data on Sr4As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203825.  https://www.osti.gov/servlets/purl/1203825. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203825,

  title        = {Materials Data on Sr4As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4As3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.08–3.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.10–3.72 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.67- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to five As+2.67- atoms to form distorted SrAs5 trigonal bipyramids that share corners with three equivalent SrAs4 trigonal pyramids, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two equivalent SrAs5 trigonal bipyramids. There are a spread of Sr–As bond distances ranging from 3.11–3.46 Å. In the fifth Sr2+ site, Sr2+ is bonded to four As+2.67- atoms to form SrAs4 trigonal pyramids that share corners with six equivalent SrAs5 trigonal bipyramids and an edgeedge with one SrAs4 trigonal pyramid. There are a spread of Sr–As bond distances ranging from 3.04–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted see-saw-like geometry to four As+2.67- atoms. There are two shorter (3.09 Å) and two longer (3.22 Å) Sr–As bond lengths. There are five inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.67- atom. The As–As bond length is 2.58 Å. In the second As+2.67- site, As+2.67- is bonded to six Sr2+ atoms to form distorted edge-sharing AsSr6 pentagonal pyramids. In the third As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to six Sr2+ and one As+2.67- atom. The As–As bond length is 2.56 Å. In the fifth As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.},

  doi          = {10.17188/1203825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203825

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