Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA--VA and IIB--VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data.

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High-pressure phases of group-IV, III–V, and II–VI compounds

Three- and low-dimensional inorganic semiconductors

The following new or updated patterns are submitted by the JCPDS Research Associateship at the National Bureau of Standards. The patterns are a continuation of the series of standard X-ray diffraction powder patterns published previously in the NBS Circular 539, the NBS Monograph 25, and in this journal. The methods of producing these reference patterns are described in this journal, Vol. 1, No. 1, p. 40 (1986).The data for each phase apply to the specific sample described. A sample was mixed with one or two internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2-theta values for these standards are specified in the methods described (ibid.). Data, from which the reported 2-theta values were determined, were measured with a computer controlled diffractometer. Computer programs were used to locate peak positions and calibrate the patterns as well as to perform variable indexing and least squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/CEC2D555142C5675F8DF5E52747FBF47/S0885715600012045a.pdf/div-class-title-standard-x-ray-diffraction-powder-patterns-from-the-jcpds-research-associateship-div.pdf

Standard X-Ray Diffraction Powder Patterns from The JCPDS Research Associateship

Transition metal sulfides

The anodic bbhaviour of mercury in hydroxide ion solutions

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On the Crystal Structure of Cinnabar.

/pdf/least-squares-refinement-of-the-crystal-structures-of-qeos0d6h95.pdf

Least-Squares Refinement of the Crystal Structures of Orthorhombic HgO and of Hg2O2NaI.

/pdf/the-crystal-structure-of-mercury-ii-oxide-studied-by-x-ray-4ckavaijrz.pdf

The Crystal Structure of Mercury(II)oxide Studied by X-Ray and Neutron Diffraction Methods.

/pdf/the-structure-of-hexagonal-mercury-ii-oxide-54xrk0qt4u.pdf

The Structure of Hexagonal Mercury(II)oxide.

/pdf/the-crystal-structure-of-terlinguaite-hg4o2cl2-55gh4gd077.pdf

Karin Aurivillius

Papers

On the Crystal Structure of Cinnabar.

Least-Squares Refinement of the Crystal Structures of Orthorhombic HgO and of Hg2O2NaI.

The Crystal Structure of Mercury(II)oxide Studied by X-Ray and Neutron Diffraction Methods.

The Structure of Hexagonal Mercury(II)oxide.

The Crystal Structure of Terlinguaite Hg4O2Cl2.