Materials Data on KSbPCO7 by Materials Project

Abstract

KCSbPO7 crystallizes in the monoclinic P2_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 2.59–3.09 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom.