DOE OSTI2020
KZnP(CO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Zn2+ is bonded in a distorted tetrahedral geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.59 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zn2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom.