Inorganic Solid Phases

PTI/Li+Cl, [(C3N3)2(NH)3·LiCl] (LiC6N6[NH]3Cl) Crystal Structure

General Information

  • Phase Label(s): LiC6N6[NH]3Cl
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP38
  • Space Group: 185
  • Phase Prototype: LiC6N6[NH]3Cl
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 DISCOVER (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 92 variables; 52 reflections, RP = 0.04177; wRP = 0.05937; RB = 0.02242
  • Sample Detail(s): sample prepared from dicyandiamide, LiCl/KCl eutectic mixture, chemical analysis; 29.6 wt.% C, 1.3 wt.% H, 50.4 wt.% N, 11.0 wt.% Cl, 4.6 wt.% Li, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: LiC6N6[NH]3Cl
  • Alphabetic Formula: C6ClLiN6[NH]3
  • Published Formula: PTI/Li+Cl, [(C3N3)2(NH)3·LiCl]
  • Refined Formula: C6ClH3LiN9
  • Wyckoff Sequence: 185,d2c2a
  • Z Formula Units: 2
  • Density: ρ = 1.93 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1227582

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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