Materials Data on Ba3P6(N4O3)2 by Materials Project

doi:10.17188/1350559

Title: Materials Data on Ba3P6(N4O3)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.92 Å) and three longer (3.05 Å) Ba–N bond lengths. There are three shorter (2.83 Å) and three longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.74 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.

Publication Date:: 2020-07-15

Other Number(s):: mp-1019524

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; Ba-N-O-P; Ba3P6(N4O3)2; crystal structure

OSTI Identifier:: 1350559

DOI:: https://doi.org/10.17188/1350559

Citation Formats


                    Materials Data on Ba3P6(N4O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350559.

Copy to clipboard


                    Materials Data on Ba3P6(N4O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1350559

Copy to clipboard


                    2020.  
"Materials Data on Ba3P6(N4O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1350559.  https://www.osti.gov/servlets/purl/1350559. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1350559,

  title        = {Materials Data on Ba3P6(N4O3)2 by Materials Project},

  
  abstractNote = {Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.92 Å) and three longer (3.05 Å) Ba–N bond lengths. There are three shorter (2.83 Å) and three longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.74 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.},

  doi          = {10.17188/1350559},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1350559

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgH20C4Br2(N4O3)2 by Materials Project

Dataset

MgC4H4(N2O3)2(NH2)4(H2)2(H2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen molecules, four molecular hydrogen;hydrobromide molecules, and two MgC4H4(N2O3)2 clusters. In each MgC4H4(N2O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.26 Å. In the second C4+ site,more »« less
Materials Data on Sr3P6(N4O3)2 by Materials Project

Dataset

Sr3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Sr–N bond lengths. There are three shorter (2.70 Å) and three longer (2.91 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. P5+ is bonded to three N3- and one O2- atommore »« less
Materials Data on Ni(N4O3)2 by Materials Project

Dataset

Ni(N4O3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four raney alloy molecules and one N4O3 framework. In the N4O3 framework, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded to six equivalent O2- atoms to form corner-sharing NO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–O bond lengths are 1.96 Å. In the second N1+ site, N1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All N–O bond lengths are 1.96 Å. O2- is bonded to six N1+ atoms to formmore »« less
Materials Data on H10PdC2S2(N4O3)2 by Materials Project

Dataset

PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bondmore »« less
Materials Data on CdRe2H26C6S6(N4O3)3 by Materials Project

Dataset

(ReO4)2CdC6H24(N2S)6H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight rhenium;tetrahydrate molecules, four water molecules, and four CdC6H24(N2S)6 clusters. In each CdC6H24(N2S)6 cluster, Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.84 Å) Cd–S bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site,more »« less

Similar Records