Materials Data on K3W2(O2F3)2 by Materials Project

doi:10.17188/1662832

Title: Materials Data on K3W2(O2F3)2 by Materials Project

Dataset
Other Related Research

Abstract

K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224236

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; K3W2(O2F3)2; F-K-O-W

OSTI Identifier:: 1662832

DOI:: https://doi.org/10.17188/1662832

Citation Formats


                    The Materials Project. Materials Data on K3W2(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662832.

Copy to clipboard


                    The Materials Project. Materials Data on K3W2(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662832

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K3W2(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662832.  https://www.osti.gov/servlets/purl/1662832. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1662832,

  title        = {Materials Data on K3W2(O2F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one W+5.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom.},

  doi          = {10.17188/1662832},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1662832

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SiH18C4N8(O2F3)2 by Materials Project

Dataset The Materials Project

(C2H9(N2O)2)2SiF6 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight C2H9(N2O)2 clusters and four SiF6 clusters. In four of the C2H9(N2O)2 clusters, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the secondmore »« less
Materials Data on H10C5S2N2(O2F3)2 by Materials Project

Dataset The Materials Project

C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less
Materials Data on SiH10(O2F3)2 by Materials Project

Dataset The Materials Project

SiH10(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SiH10(O2F3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore »« less
Materials Data on SiH12N2(O2F3)2 by Materials Project

Dataset The Materials Project

H2SiF2(NH2OF)2(H3OF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four difluorosilane molecules, four hydrogen molecules, eight water-hydrogen fluoride molecules, and eight NH2OF clusters. In each NH2OF cluster, N1- is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.06 Å) and one longer (1.52 Å) N–H bond length. The N–O bond length is 1.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length ismore »« less
Materials Data on OsXe(O2F3)2 by Materials Project

Dataset The Materials Project

XeOF4OsO3F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one OsO3F2 cluster and two XeOF4 clusters. In the OsO3F2 cluster, Os is bonded in a 6-coordinate geometry to three O and three F atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.96–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the thirdmore »« less

Similar Records