Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

doi:10.17188/1277499

Title: Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

Dataset
Other Related Research

Abstract

MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-606304

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; MgH16C4S4N2(O4F3)4; C-F-H-Mg-N-O-S

OSTI Identifier:: 1277499

DOI:: https://doi.org/10.17188/1277499

Citation Formats


                    The Materials Project. Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277499.

Copy to clipboard


                    The Materials Project. Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277499

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277499.  https://www.osti.gov/servlets/purl/1277499. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1277499,

  title        = {Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1277499},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1277499

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

Dataset The Materials Project

MgH4S2(NO3)2(CF2)2(CH4O3F4)2(H2O)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four sulfur monoxide molecules, four water molecules, four CH4O3F4 clusters, and two MgH4S2(NO3)2 clusters. In each CH4O3F4 cluster, C4+ is bonded in a tetrahedral geometry to one H1+ and three F1- atoms. The C–H bond length is 1.10 Å. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond lengthmore »« less
Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

Dataset The Materials Project

MgN2H10S4(O5F)2(CHF3)2(CF2)2(H2O)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrogen peroxide molecules, four water molecules, and two MgN2H10S4(O5F)2 clusters. In each MgN2H10S4(O5F)2 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.05 Å) Mg–O bond lengths. N5+ is bonded in a trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.44 Å. The N–S bond length is 1.70 Å. The N–O bond length is 1.22more »« less
Materials Data on MgC4S4N2(O4F3)4 by Materials Project

Dataset The Materials Project

MgO8N2(CF3)4(SO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; eight fluoroform molecules; eight sulfur dioxide molecules; and two MgO8 ribbons oriented in the (1, 0, 0) direction. In each MgO8 ribbon, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometrymore »« less
Materials Data on LiV2S2(O4F3)2 by Materials Project

Dataset The Materials Project

LiV2S2(O4F3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. There are one shorter (1.95 Å) and one longer (2.40 Å) Li–F bond lengths. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. Theremore »« less
Materials Data on Li3V2S2(O4F3)2 by Materials Project

Dataset The Materials Project

Li3V2S2(O4F3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to one O2- and one F1- atom. The Li–O bond length is 1.93 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.95 Å) and one longer (2.65 Å) Li–O bond lengths. There are one shorter (1.92 Å) and one longer (2.67 Å) Li–F bond lengths. Inmore »« less

Similar Records