A short note on the use of irreducible representations for tilted octahedra in perovskites

Comment on the use of irreducible representations to denote tilting of octahedra in perovskites.

Importance of powder diffraction raw data archival in a curated database for materials science applications

Conventional d-spacing and relative intensity data found in the Powder Diffraction File database are enhanced with the inclusion of raw diffraction data, especially in characterizing samples with poor crystallinity, disorder, and interesting microstructure.

Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship

After reviewing the historical unjustified antagonism between the application of magnetic symmetry groups and representation analysis in the investigation of magnetic structures, we highlight the progress achieved in recent years by moving beyond this entrenched divide and applying both concepts together in a complementary manner.

New insights into the magnetism and magnetic structure of LuCrO₃ perovskite

The magnetic structure of LuCrO₃ has G-type antiferromagnetic ordering, with Cr³⁺ moments approximately aligned along the b axis, and a subtle canting along c. The Néel temperature increases from 112.6 K to 116.0 K upon pressure (up to 1.45 GPa).

On the magnetic and crystal structures of NiO and MnO

The magnetic and crystal structures of manganese and nickel monoxides have been analysed for possible multi-k solutions and compared with high-resolution neutron diffraction data.

Magnetic structure of the noncentrosymmetric magnet Sr₂MnSi₂O₇ through irreducible representation and magnetic space group analyses

Magnetic structure study on the noncentrosymmetric magnet Sr₂MnSi₂O₇ using irreducible representation and magnetic space group analyses based on data from neutron diffraction, and magnetometry measurements

A recapitulation of magnetic space groups and their UNI symbols

The mathematical structure, description and classification of magnetic space groups are briefly reviewed, with special emphasis on the new unified (UNI) magnetic space-group symbols.

Analysis of magnetic structures in JANA2020

The magnetic option of the crystallographic program JANA2020 is a specific tool for solution, analysis, and description of modulated and non-modulated magnetic structures.

Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG

Possible commensurate magnetic structures from neutron powder diffraction data are explored via the Bilbao Crystallographic Server tool k-SUBGROUPSMAG called from within GSAS-II, which allows easy survey of the results and selection of the best magnetic structure model.

Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD)

An exhaustive search for missing symmetry was performed for 223 076 entries of the ICSD. About 0.65% of the entries can be described with higher symmetry than reported. It is proposed that the information is included in the ICSD.

Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV₁₀O₂₈⁵⁻)]_0.4[(HGU⁺)(V₁₀O₂₈⁶⁻)]_0.6(H₂Met²⁺)₂(H₃O⁺)·8H₂O

A new example of a previously reported decavanadate framework contains substitutionally disordered guanylurea and biguanide. This disorder necessitates two lattice charge balance situations and suggests a biguanide–decavanadate synthon.

Synthesis and properties of Sr₂La₂NiW₂O₁₂, a new S = 1 triangular lattice magnet

Sr₂La₂NiW₂O₁₂ is synthesized and compared with Ba₂La₂NiW₂O₁₂ as a chemical-pressure analog in order to draw conclusions about the structure–property relationships regarding the triangular magnetism of the Ni sublattice.

K_0.72Na_1.71Ca_5.79Si₆O₁₉ – the first oligosilicate based on [Si₆O₁₉]-hexamers and its stability compared to cyclo­silicates

The first example of a silicate based on [Si₆O₁₉] oligomers is described in detail. The relative stability of [Si₆O₁₉] units compared to cyclic [Si₆O₁₈] rings is discussed using concepts from the electronegativity equalization method.

Synthesis and characterization of an organic–inorganic hybrid crystal: 2[Co(en)₃](V₄O₁₃)·4H₂O

The synthesis, single-crystal structure and property characterization of a new mixed metal organic–inorganic hybrid crystal containing cobalt and vanadium, specifically 2[Co(en)₃](V₄O₁₃)·4H₂O, are presented.

A comprehensive characterization of thiophosgene in the solid state

Thio­phosgene crystallizes in space group P6₃/m with two rotationally disordered molecules in the unit cell. The IR, Raman and inelastic neutron scattering spectra of solid thiophosgene are reported for the first time.

Crystal structure of new quaternary intermetallic compounds R₂MoSi₂C (R = Y, Gd)

The crystal structure of novel quaternary intermetallic compounds R₂MoSi₂C (R = Y, Gd) has been investigated using single crystal X-ray diffraction. These new carbides crystallize in the tetragonal space group P4/mbm.