Materials Data on Cd4Se4O15 by Materials Project

Abstract

Cd4Se4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.27–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.23–2.64 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. There are four inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–2.07 Å. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the third Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se+5.50+ and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+5.50+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom.