Materials Data on Na(ScI3)2 by Materials Project

doi:10.17188/1207152

Title: Materials Data on Na(ScI3)2 by Materials Project

Dataset
Other Related Research

Abstract

Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distortedmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-36235

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; I-Na-Sc; Na(ScI3)2; crystal structure

OSTI Identifier:: 1207152

DOI:: https://doi.org/10.17188/1207152

Citation Formats


                    Materials Data on Na(ScI3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207152.

Copy to clipboard


                    Materials Data on Na(ScI3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207152

Copy to clipboard


                    2020.  
"Materials Data on Na(ScI3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207152.  https://www.osti.gov/servlets/purl/1207152. Pub date:Thu Apr 30 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1207152,

  title        = {Materials Data on Na(ScI3)2 by Materials Project},

  
  abstractNote = {Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.},

  doi          = {10.17188/1207152},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1207152

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Na(NO)2 by Materials Project

Dataset

Na2NO3N2NO crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one nitrogen molecule; one nitroxyl molecule; and one Na2NO3 sheet oriented in the (0, 0, 1) direction. In the Na2NO3 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO4 trigonal pyramids and edges with six equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to formmore »« less
Materials Data on Na(CuO)2 by Materials Project

Dataset

NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) andmore »« less
Materials Data on Na(FeO2)2 by Materials Project

Dataset

Na(FeO2)2 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are two shorter (2.14 Å) and two longer (2.18 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.06 Å) and twomore »« less
Materials Data on Na(NiO2)2 by Materials Project

Dataset

Na(NiO2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.44 Å) Na–O bond lengths. There are three inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. Theremore »« less
Materials Data on Na(Cu3O4)2 by Materials Project

Dataset

Na(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded to one Na1+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONaCu3 tetrahedra.

Similar Records