Materials Data on CaTiO2 by Materials Project

CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the third Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the fourth Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms.