Materials Data on Na4MgC6(SN)6 by Materials Project

doi:10.17188/1268856

Title: Materials Data on Na4MgC6(SN)6 by Materials Project

Dataset
Other Related Research

Abstract

Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-555524

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; Na4MgC6(SN)6; C-Mg-N-Na-S

OSTI Identifier:: 1268856

DOI:: https://doi.org/10.17188/1268856

Citation Formats


                    The Materials Project. Materials Data on Na4MgC6(SN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268856.

Copy to clipboard


                    The Materials Project. Materials Data on Na4MgC6(SN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268856

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na4MgC6(SN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268856.  https://www.osti.gov/servlets/purl/1268856. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1268856,

  title        = {Materials Data on Na4MgC6(SN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.},

  doi          = {10.17188/1268856},

  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/10.17188/1268856

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MnHg2C6(SN)6 by Materials Project

Dataset The Materials Project

MnHg2C6(NS)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal bipyramidal geometry to five N3- atoms. There are a spread of Mn–N bond distances ranging from 2.04–2.17 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent N3- and three S2- atoms to formmore »« less
Materials Data on Co3(SnS)2 by Materials Project

Dataset The Materials Project

Co3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Co–Sn bond lengths. Both Co–S bond lengths are 2.16 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Co and two equivalent S atoms to form SnCo6S2 hexagonal bipyramids that share corners with six equivalent SnCo6S2 hexagonal bipyramids and edges with six equivalent SnCo6 cuboctahedra. Both Sn–S bond lengths are 2.89 Å.more »« less
Materials Data on SnS by Materials Project

Dataset The Materials Project

SnS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.83 Å. S2- is bonded to four equivalent Sn2+ atoms to form corner-sharing SSn4 tetrahedra.
Materials Data on Sn(PS3)2 by Materials Project

Dataset The Materials Project

SnP2S6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three SnP2S6 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to six S2- atoms. All Sn–S bond lengths are 2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. Theremore »« less
Materials Data on Sn(BiTe2)2 by Materials Project

Dataset The Materials Project

SnBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnBi2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.20 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalentmore »« less

Similar Records