Materials Data on Cs2ZnO2 by Materials Project
Cs2ZnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.11 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent CsO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.98–3.16 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.68 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.87–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CsO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ and two Zn2+ atoms.