CaBa8[CN2]6O2(N0.5H0.5) (Ba8Ca[NCN]6N0.5O2H0.5, T = 170(2) K) Crystal Structure
General Information
- Phase Label(s): Ba8Ca[NCN]6N0.5O2H0.5
- Structure Class(es): –
- Classification by Properties: –
- Mineral Name(s): –
- Pearson Symbol: hR90
- Space Group: 148
- Phase Prototype: Ba8Ca[NCN]6(N0.5H0.5)O2
- Measurement Detail(s): automatic diffractometer; Bruker AXS X8 SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 170(2) K (determination of structural parameters)
- Phase Class(es): –
- Compound Class(es): cyanamide, hydride, oxide
- Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 46 variables; 1136 reflections; F > 4σ(F), R = 0.0314; wR = 0.0616
- Sample Detail(s): sample prepared from Ca3N2, Ba2N, NaHCN2, single crystal, 0.02×0.02×0.11 mm3 (determination of structural parameters)
Substance Summary
- Standard Formula: Ba8Ca[NCN]6N0.5O2H0.5
- Alphabetic Formula: Ba8CaH0.5N0.5[NCN]6O2
- Published Formula: CaBa8[CN2]6O2(N0.5H0.5)
- Refined Formula: Ba8C6CaH0.50N12.50O2
- Wyckoff Sequence: 148,f4c2ba
- Z Formula Units: 3
- Density: ρ = 4.55 Mg·m−3
Crystallographic Data
Cell Parameters
Atom Coordinates
Standardized
Published
Displacement Parameters
Isotropic
Anisotropic
Experimental Details
Reference
3D Interactive Structure
About this content
PAULING FILE Multinaries Edition – 2012
sd_1022368
©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016
Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland
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)
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