DOE OSTI2020
K4ZnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent KO5 trigonal bipyramids and an edgeedge with one KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.84 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.18 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.