Materials Data on K2InH2Cl5O by Materials Project

doi:10.17188/1297213

Title: Materials Data on K2InH2Cl5O by Materials Project

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Abstract

K2InH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.81 Å. In3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The In–O bond length is 2.26 Å. There are a spread of In–Cl bond distances ranging from 2.51–2.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one In3+ atom to form distorted corner-sharing ClK4In square pyramids.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-766966

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; K2InH2Cl5O; Cl-H-In-K-O

OSTI Identifier:: 1297213

DOI:: https://doi.org/10.17188/1297213

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                    The Materials Project. Materials Data on K2InH2Cl5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297213.

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                    The Materials Project. Materials Data on K2InH2Cl5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1297213

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                    The Materials Project. 2020.  
"Materials Data on K2InH2Cl5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1297213.  https://www.osti.gov/servlets/purl/1297213. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1297213,

  title        = {Materials Data on K2InH2Cl5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2InH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.81 Å. In3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The In–O bond length is 2.26 Å. There are a spread of In–Cl bond distances ranging from 2.51–2.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one In3+ atom to form distorted corner-sharing ClK4In square pyramids.},

  doi          = {10.17188/1297213},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1297213

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