Materials Data on Cs2K2Cd3O5 by Materials Project

Abstract

Cs2K2Cd3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.48 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, edges with three CdO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, edges with two equivalent KO5 trigonal bipyramids, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and two Cd2+ atoms. In the second O2- site, O2- is bonded to two Cs1+, two equivalent K1+, and two Cd2+ atoms to form distorted OCs2K2Cd2 pentagonal pyramids that share edges with two equivalent OCsK2Cd3 octahedra and an edgeedge with one OCs2K2Cd2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, two equivalent K1+, and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, one K1+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded to one Cs1+, two K1+, and three Cd2+ atoms to form distorted OCsK2Cd3 octahedra that share an edgeedge with one OCsK2Cd3 octahedra and edges with two equivalent OCs2K2Cd2 pentagonal pyramids.