Materials Data on CaTi4O8 by Materials Project

Abstract

CaTi4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of edge and corner-sharing OCa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms.