Materials Data on KSmTiO4 by Materials Project

Abstract

KSmTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.28 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.77 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Ti4+ atoms.