Materials Data on K2NdI5 by Materials Project

doi:10.17188/1672727

Title: Materials Data on K2NdI5 by Materials Project

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Abstract

K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1211886

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; K2NdI5; I-K-Nd

OSTI Identifier:: 1672727

DOI:: https://doi.org/10.17188/1672727

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                    The Materials Project. Materials Data on K2NdI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672727.

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                    The Materials Project. Materials Data on K2NdI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672727

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                    The Materials Project. 2020.  
"Materials Data on K2NdI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672727.  https://www.osti.gov/servlets/purl/1672727. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1672727,

  title        = {Materials Data on K2NdI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.},

  doi          = {10.17188/1672727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672727

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