Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third Ti site, Ti(3) is bonded to one Se(4), two equivalent Se(1), and three equivalent Se(3) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(1), and three equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(2), and three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(3), and three equivalent Ti(1) atoms.
Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Both Cs(1)-Se(2) bond lengths are 3.46 Å. Both Cs(1)-Se(3) bond lengths are 3.47 Å. Both Cs(1)-Se(4) bond lengths are 3.47 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Ti(1)-Se(2) bond length is 2.73 Å. Both Ti(1)-Se(1) bond lengths are 2.65 Å. There are a spread of Ti(1)-Se(4) bond distances ranging from 2.54-2.58 Å. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Ti(2)-Se(3) bond length is 2.71 Å. Both Ti(2)-Se(1) bond lengths are 2.66 Å. There are a spread of Ti(2)-Se(2) bond distances ranging from 2.55-2.59 Å. In the third Ti site, Ti(3) is bonded to one Se(4), two equivalent Se(1), and three equivalent Se(3) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Ti(3)-Se(4) bond length is 2.73 Å. There is one shorter (2.64 Å) and one longer (2.65 Å) Ti(3)-Se(1) bond length. There are a spread of Ti(3)-Se(3) bond distances ranging from 2.55-2.58 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(1), and three equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(2), and three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(3), and three equivalent Ti(1) atoms.