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Ammonothermal Synthesis, Crystal Structure, and Vibrational Properties of the Doubly Deprotonated Calcium Guanidinate, CaC(NH) 3

Journal Article · · Zeitschrift fuer Anorganische und Allgemeine Chemie
 [1];  [1];  [1];  [1];  [2]
  1. Chair of of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany
  2. Chair of of Solid‐State and Quantum Chemistry Institute of Inorganic Chemistry RWTH Aachen University Landoltweg 1 52056 Aachen Germany, Jülich‐Aachen Research Alliance JARA‐HPC RWTH Aachen University 52056 Aachen Germany, Hoffmann Institute of Advanced Materials Shenzhen Polytechnic 7098 Liuxian Blvd. Shenzhen Nanshan District P. R. China
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We report the synthesis of the doubly deprotonated calcium guanidinate, CaC(NH) 3 , from liquid ammonia and its crystal structure as determined from powder X‐ray and neutron diffraction, and confirmed using CNH elemental analysis and infrared (IR) spectroscopy data. CaC(NH) 3 crystallizes in the hexagonal system with space group P 6 3 / m (no. 176) with Z = 2 and a = 5.2666(13) Å, c = 6.5881(6) Å and V = 158.25(4) Å 3 . We also compare the structural similarities and differences of this phase with the isotypical strontium and ytterbium compounds.

Sponsoring Organization:
USDOE
OSTI ID:
1670839
Alternate ID(s):
OSTI ID: 1670841
Journal Information:
Zeitschrift fuer Anorganische und Allgemeine Chemie, Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie Journal Issue: 3 Vol. 646; ISSN 0044-2313
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English

References (16)

?Proton Sponges? and the Geometry of Hydrogen Bonds: Aromatic Nitrogen Bases with Exceptional Basicities journal July 1988
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Untersuchungen über die chemischen Beziehungen zwischen Guanin, Xanthin, Theobromin, Caffeïn und Kreatinin journal January 1861
Ammonothermal Synthesis, X‐Ray and Time‐of‐Flight Neutron Crystal‐Structure Determination, and Vibrational Properties of Barium Guanidinate, Ba(CN 3 H 4 ) 2 journal March 2019
Structural studies of alkaline-earth amides journal August 1969
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
First principles phonon calculations in materials science journal November 2015
Ammonothermal Synthesis, Crystal Structure, and Properties of the Ytterbium(II) and Ytterbium(III) Amides and the First Two Rare-Earth-Metal Guanidinates, YbC(NH) 3 and Yb(CN 3 H 4 ) 3 journal June 2016
RbCN 3 H 4 : The First Structurally Characterized Salt of a New Class of Guanidinate Compounds journal April 2011
Solvothermal Synthesis, Crystal Growth, and Structure Determination of Sodium and Potassium Guanidinate journal June 2012
549. The basic strengths of methylated guanidines journal January 1951
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Generalized Gradient Approximation Made Simple journal October 1996
Powder pattern indexing with the dichotomy method journal September 2004
GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal March 2013
Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3 journal February 2017

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