Materials Data on KNbPCO7 by Materials Project

Abstract

KNbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.16 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom.