Materials Data on K3In2As3 by Materials Project

doi:10.17188/1277069

Title: Materials Data on K3In2As3 by Materials Project

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Abstract

K3In2As3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids,more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-583615

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; K3In2As3; As-In-K

OSTI Identifier:: 1277069

DOI:: https://doi.org/10.17188/1277069

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                    The Materials Project. Materials Data on K3In2As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277069.

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                    The Materials Project. Materials Data on K3In2As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277069

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                    The Materials Project. 2020.  
"Materials Data on K3In2As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277069.  https://www.osti.gov/servlets/purl/1277069. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277069,

  title        = {Materials Data on K3In2As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3In2As3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two InAs4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.82 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent In3+ atoms.},

  doi          = {10.17188/1277069},

  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/10.17188/1277069

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