Materials Data on KRu(NO2)4 by Materials Project

doi:10.17188/1654387

Title: Materials Data on KRu(NO2)4 by Materials Project

Dataset
Other Related Research

Abstract

KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1203796

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; KRu(NO2)4; K-N-O-Ru

OSTI Identifier:: 1654387

DOI:: https://doi.org/10.17188/1654387

Citation Formats


                    The Materials Project. Materials Data on KRu(NO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654387.

Copy to clipboard


                    The Materials Project. Materials Data on KRu(NO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654387

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on KRu(NO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654387.  https://www.osti.gov/servlets/purl/1654387. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1654387,

  title        = {Materials Data on KRu(NO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ru5+ atoms.},

  doi          = {10.17188/1654387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1654387

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zr7(NO2)4 by Materials Project

Dataset The Materials Project

Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bondedmore »« less
Materials Data on Cr2CdH14(NO2)4 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on K2Pd(NO2)4 by Materials Project

Dataset The Materials Project

K2Pd(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.36 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. There aremore »« less
Materials Data on K2Pd(NO2)4 by Materials Project

Dataset The Materials Project

(K(NO2)2)2Pd crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four palladium molecules and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.12 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.34 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+more »« less
Materials Data on Mn2CuH12(NO2)4 by Materials Project

Dataset The Materials Project

Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is onemore »« less

Similar Records