Materials Data on KNd(ClO)4 by Materials Project

doi:10.17188/1758641

Title: Materials Data on KNd(ClO)4 by Materials Project

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Abstract

KNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. Both K–O bond lengths are 3.30 Å. There are two shorter (3.04 Å) and two longer (3.63 Å) K–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.37 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Nd atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1211675

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; KNd(ClO)4; Cl-K-Nd-O

OSTI Identifier:: 1758641

DOI:: https://doi.org/10.17188/1758641

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                    The Materials Project. Materials Data on KNd(ClO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758641.

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                    The Materials Project. Materials Data on KNd(ClO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758641

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                    The Materials Project. 2020.  
"Materials Data on KNd(ClO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758641.  https://www.osti.gov/servlets/purl/1758641. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758641,

  title        = {Materials Data on KNd(ClO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. Both K–O bond lengths are 3.30 Å. There are two shorter (3.04 Å) and two longer (3.63 Å) K–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.37 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Nd atom.},

  doi          = {10.17188/1758641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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