Materials Data on Dy3CuSe6 by Materials Project
Dy3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.10 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.53 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Dy3+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted corner-sharing SeDy4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and two equivalent Cu3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Cu3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and one Se2- atom.