Materials Data on K3Nd3I10 by Materials Project

doi:10.17188/1283186

Title: Materials Data on K3Nd3I10 by Materials Project

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Abstract

K3Nd3I10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.56–4.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.44–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.56–3.98 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Nd–I bond distances ranging from 3.15–3.42 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.14–3.77 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.18–3.30 Å. There are ten inequivalent I1- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-676864

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; K3Nd3I10; I-K-Nd

OSTI Identifier:: 1283186

DOI:: https://doi.org/10.17188/1283186

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                    The Materials Project. Materials Data on K3Nd3I10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283186.

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                    The Materials Project. Materials Data on K3Nd3I10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283186

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                    The Materials Project. 2020.  
"Materials Data on K3Nd3I10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283186.  https://www.osti.gov/servlets/purl/1283186. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283186,

  title        = {Materials Data on K3Nd3I10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Nd3I10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.56–4.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.44–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.56–3.98 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Nd–I bond distances ranging from 3.15–3.42 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.14–3.77 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.18–3.30 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the second I1- site, I1- is bonded to three K1+ and one Nd+2.33+ atom to form a mixture of distorted edge and corner-sharing IK3Nd trigonal pyramids. In the third I1- site, I1- is bonded to two K1+ and two Nd+2.33+ atoms to form a mixture of distorted edge and corner-sharing IK2Nd2 tetrahedra. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Nd+2.33+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nd+2.33+ atoms. In the tenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms.},

  doi          = {10.17188/1283186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283186

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