Materials Data on PH17C4S2(N2O)4 by Materials Project

doi:10.17188/1723084

Title: Materials Data on PH17C4S2(N2O)4 by Materials Project

Dataset
Other Related Research

Abstract

C4PH17S2(N2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C4PH17S2(N2O)4 clusters. there are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.70 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210347

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; PH17C4S2(N2O)4; C-H-N-O-P-S

OSTI Identifier:: 1723084

DOI:: https://doi.org/10.17188/1723084

Citation Formats


                    The Materials Project. Materials Data on PH17C4S2(N2O)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1723084.

Copy to clipboard


                    The Materials Project. Materials Data on PH17C4S2(N2O)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723084

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on PH17C4S2(N2O)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723084.  https://www.osti.gov/servlets/purl/1723084. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1723084,

  title        = {Materials Data on PH17C4S2(N2O)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C4PH17S2(N2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C4PH17S2(N2O)4 clusters. there are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.70 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C+3.50+ and one H1+ atom. The N–H bond length is 1.07 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are seventeen 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- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.08 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C+3.50+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},

  doi          = {10.17188/1723084},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1723084

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on NiH18C4S6(N2O)4 by Materials Project

Dataset The Materials Project

NiC4N8H16S6O3H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four water molecules and four NiC4N8H16S6O3 clusters. In each NiC4N8H16S6O3 cluster, Ni2+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Ni–S bond distances ranging from 2.40–2.74 Å. The Ni–O bond length is 2.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å.more »« less
Materials Data on NiH18C4S6(N2O)4 (SG:19) 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 TlPC4S4(N2O)4 by Materials Project

Dataset The Materials Project

TlC4(N2S)4PO4 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two TlC4(N2S)4 ribbons oriented in the (0, 0, 1) direction. In each TlC4(N2S)4 ribbon, Tl3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Tl–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length ismore »« less
Materials Data on Hf8Mg(N2O)4 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 Hf8Mg(N2O)4 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

Similar Records