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Cs2Se crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–4.26 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.
Cs2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.83 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.20 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to six Cs and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Cs and two equivalent Se atoms.
Cs2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CsSe4 tetrahedra. All Cs–Se bond lengths are 3.68 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
Cs2Se is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.24 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CsSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.59–3.64 Å. Se2- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.
Cs2Se is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cs1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cs–Se bond lengths are 3.41 Å. Se2- is bonded to four equivalent Cs1+ atoms to form corner-sharing SeCs4 tetrahedra.
Cs2Se crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.88 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.92 Å. Se2- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.
CsSe4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.35 Å. There are nine inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.25- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se+0.25- site, Se+0.25- is bonded to two equivalent Cs1+ and four Se+0.25- atoms to form corner-sharing SeCs2Se4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.52 Å) and two longer (2.92 Å) Se–Se bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to three Cs1+ and three Se+0.25- atoms. There are one shorter (2.37 Å) and one longer (3.38 Å) Se–Se bond lengths. In the fourth Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 3.07 Å. In the fifth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.25- atoms. Both Se–Se bond lengths are 2.39 Å. In the sixth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to three Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to two Cs1+ and three Se+0.25- atoms. The Se–Se bond length is 2.42 Å. In the eighth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.25- atoms. In the ninth Se+0.25- site, Se+0.25- is bonded in a 2-coordinate geometry to two Cs1+ and three Se+0.25- atoms.