Materials Data on KNb2Cl11 by Materials Project

doi:10.17188/1672323

Title: Materials Data on KNb2Cl11 by Materials Project

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Abstract

KNbCl6NbCl5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbCl5 cluster and one KNbCl6 sheet oriented in the (0, 0, 1) direction. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.61 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the KNbCl6 sheet, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.75 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.53 Å. There are six inequivalent Cl1- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1192824

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; KNb2Cl11; Cl-K-Nb

OSTI Identifier:: 1672323

DOI:: https://doi.org/10.17188/1672323

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                    The Materials Project. Materials Data on KNb2Cl11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672323.

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                    The Materials Project. Materials Data on KNb2Cl11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672323

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                    The Materials Project. 2020.  
"Materials Data on KNb2Cl11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672323.  https://www.osti.gov/servlets/purl/1672323. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672323,

  title        = {Materials Data on KNb2Cl11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNbCl6NbCl5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbCl5 cluster and one KNbCl6 sheet oriented in the (0, 0, 1) direction. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.61 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the KNbCl6 sheet, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.75 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.53 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom.},

  doi          = {10.17188/1672323},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672323

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