Materials Data on Ba4Ti2PtO10 by Materials Project

Abstract

Ba4Ti2PtO10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted edge and corner-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom.