• Issue

    Acta Crystallographica Section B: Volume 80, Issue 5

    361-508
    October 2024

editorial

A new Section Editor for Acta Cryst. B

  • Page: 361
  • First Published: 07 October 2024
A new Section Editor for Acta Cryst. B

Introducing the new Section Editor for Acta Cryst. B

scientific comment

Open Access

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

  • Pages: 362-363
  • First Published: 02 September 2024
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.

topical reviews

Open Access

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

  • Pages: 364-369
  • First Published: 02 September 2024
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.

feature articles

Open Access

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

  • Pages: 370-376
  • First Published: 25 September 2024
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.

research papers

Open Access

New insights into the magnetism and magnetic structure of LuCrO3 perovskite

  • Pages: 377-384
  • First Published: 05 September 2024
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).

Open Access

On the magnetic and crystal structures of NiO and MnO

  • Pages: 385-392
  • First Published: 25 September 2024
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

  • Pages: 393-400
  • First Published: 25 September 2024
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

  • Pages: 401-408
  • First Published: 25 September 2024
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.

Open Access

Analysis of magnetic structures in JANA2020

  • Pages: 409-423
  • First Published: 25 September 2024
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.

Open Access

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

  • Pages: 424-429
  • First Published: 25 September 2024
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.

Low-dimensional metal–organic frameworks: a pathway to design, explore and tune magnetic structures

  • Pages: 430-442
  • First Published: 07 October 2024
Low-dimensional metal–organic frameworks: a pathway to design, explore and tune magnetic structures

Magnetic metal–organic frameworks are candidate materials for investigating two-dimensional phenomena. The magnetic structures of deuterated formate Co(DCOO)2·2D2O has been studied by neutron powder diffraction.

The magnetic structure and spin-reorientation of ErGa

  • Pages: 443-450
  • First Published: 07 October 2024
The magnetic structure and spin-reorientation of ErGa

The magnetic structure of the intermetallic compound ErGa as a function of temperature has been determined using a combination of high-resolution neutron powder diffraction and 166Er Mössbauer spectroscopy. ErGa orders as a b-axis ferromagnet at 32 K and undergoes a spin-reorientation at 16 K to yield a canted ferromagnetic structure with the magnetic moments in the bc plane below 16 K.

short communications

Open Access

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

  • Pages: 451-455
  • First Published: 25 September 2024
Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD)

An exhaustive search for missing symmetry was performed for 223076 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.

research papers

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

  • Pages: 456-466
  • First Published: 02 September 2024
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.

Open Access

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

  • Pages: 467-473
  • First Published: 02 September 2024
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.

Open Access

K0.72Na1.71Ca5.79Si6O19 – the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclosilicates

  • Pages: 474-487
  • First Published: 02 September 2024
K0.72Na1.71Ca5.79Si6O19 – 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.

Open Access

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

  • Pages: 488-494
  • First Published: 05 September 2024
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.

Open Access

A comprehensive characterization of thiophosgene in the solid state

  • Pages: 495-503
  • First Published: 25 September 2024
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)

  • Pages: 504-508
  • First Published: 25 September 2024
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.