WYCKSPLIT: a computer program for determination of the relations of Wyckoff positions for a group-subgroup pair

Kroumova, E.; Pérez-Mato, J. M.; Aroyo, M. I.

doi:10.1107/s0021889898005524

Cited by 65 publications

(50 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…With the transformation matrix given by Eq. (1) both Sn and O orbits undergo splitting, according to the following scheme -calculations performed by the routine WYCKSPLIT (Kroumova et al, 1998) at the Bilbao Crystallographic Server (Aroyo et al, 2006):…”

Section: Analysis Of the Restoration Operations For The Cassiterite (mentioning

confidence: 99%

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

Nespolo

Souvignier

2015

Journal of Mineralogical and Petrological Sciences

View full text Add to dashboard Cite

Elbow twins are a distinct feature of cassiterite and rutile. Their occurrence is justified by the reticular theory of twinning because of the existence of a common sublattice -the twin lattice -formed by the overlap of a large fraction of the lattice nodes of the individuals. Yet, the atomic basis for the existence of twins falls outside the possibilities of the reticular theory. We present here the analysis of the pseudo-eigensymmetry of the crystallographic orbits building the structure of the elbow twins and show that their occurrence is justified by the complete restoration of the structure near the composition surface, with a deviation of less than 0.7 Å.

show abstract

Section: Analysis Of the Restoration Operations For The Cassiterite (mentioning

confidence: 99%

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

Nespolo

Souvignier

2015

Journal of Mineralogical and Petrological Sciences

View full text Add to dashboard Cite

show abstract

“…This limit is imposed in order to limit the search to ordered structures with a reasonably compact description of a highly ordered phase. We then analyze the splittings [12] of Wyckoff positions in each subgroup and conjugacy class in order to identify symmetrically related sets of Li sites and their multiplicities. The oct:tet occupancy ratio constraint is introduced by requiring that each resulting structure accommodates the correct ratio with the available Li site multiplicities.…”

mentioning

confidence: 99%

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes

et al. 2016

View full text Add to dashboard Cite

We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and order-disorder phase transitions that are relevant for conductivity optimization. Ionic transport in this materials family is controlled by the frustration of the Li sublattice caused by incommensurability with the host structure at non-integer Li concentrations, while ordered phases explain regions of sharply lower conductivity. Disorder is therefore predicted to be optimal for ionic transport in this and other conductor families with strong Li interaction.

show abstract

“…SYMMODES also allows examining the splitting of the Wyckoff orbit due to the symmetry decrease, by means of a link to the program WYCKSPLIT [3,19] of the server. The table shown in Figure 7 shows the corresponding output for an 8i orbit.…”

Section: Epj Web Of Conferencesmentioning

confidence: 99%

“…The compound is known to have a tetragonal I 4/mmm phase at high-temperatures with Z = 2, and at room temperature crystallizes in the subgroup C mc2 1 c, a − b, a + b; 1 4 , 1 4 , 0 with Z = 4. Using SYMMODES we can obtain the graph (see Figure 11) 00008-p. 19 Figure 11. Graph of maximal subgroups connecting the space group I 4/mmm and its subgroup C mc2 1 c, a − b, a + b; 1 4 , 1 4 , 0 (or equivalent).…”

Section: Structural Phase Transitions With Several Active Irrepsmentioning

confidence: 99%

Symmetry considerations in structural phase transitions

Perez-Mato

Aroyo

Orobengoa

2012

EPJ Web of Conferences

View full text Add to dashboard Cite

Abstract. The most important symmetry arguments to be considered in the analysis of structural phase transitions are reviewed. A practical approach is used, with the discussion of many examples. In particular, we stress the straightforward application of computer tools freely available in internet to solve these symmetry-related problems. We focus on programs available on the Bilbao Crystallographic Server (www.cryst.ehu.es), but also the use of some programs from the ISOTROPY site (stokes.byu.edu/isotropy.html) is discussed.

show abstract

WYCKSPLIT: a computer program for determination of the relations of Wyckoff positions for a group-subgroup pair

Cited by 65 publications

References 0 publications

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes

Symmetry considerations in structural phase transitions

Contact Info

Product

Resources

About