Materials Data on CsNa3TiO4 by Materials Project

Abstract

CsNa3TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.33 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.95 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with eight NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. All Ti–O bond lengths are 1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, four Na1+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one Ti4+ atom.