Materials Data on KH8W(NF3)2 by Materials Project

doi:10.17188/1718407

Title: Materials Data on KH8W(NF3)2 by Materials Project

Dataset
Other Related Research

Abstract

KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded inmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1211841

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-H-K-N-W; KH8W(NF3)2; crystal structure

OSTI Identifier:: 1718407

DOI:: https://doi.org/10.17188/1718407

Citation Formats


                    Materials Data on KH8W(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718407.

Copy to clipboard


                    Materials Data on KH8W(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718407

Copy to clipboard


                    2020.  
"Materials Data on KH8W(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718407.  https://www.osti.gov/servlets/purl/1718407. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1718407,

  title        = {Materials Data on KH8W(NF3)2 by Materials Project},

  
  abstractNote = {KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.},

  doi          = {10.17188/1718407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1718407

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on SiH8(NF3)2 by Materials Project

Dataset

(NH4)2SiF6 is Silicon tetrafluoride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of four ammonium molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
Materials Data on SnH8(NF3)2 by Materials Project

Dataset

(NH4)2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one tetrafluorostannane;dihydrofluoride molecule.
Materials Data on ZrH8(NF3)2 by Materials Project

Dataset

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are amore »« less
Materials Data on NaGaH8(NF3)2 by Materials Project

Dataset

(NH4)2NaGaF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaGaF6 framework. In the NaGaF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.36 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1-more »« less
Materials Data on TiH8(NF3)2 by Materials Project

Dataset

(NH4)2TiF6 is hexagonal omega structure structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. All Ti–F bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

Similar Records