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Cs3As crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3As ribbons oriented in the (0, 0, 1) direction. Cs1+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Cs–As bond lengths are 3.64 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms.
Cs3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent As3- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.83 Å) and two longer (3.94 Å) Cs–As bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.72 Å. In the fourth Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.75 Å. As3- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.
Cs3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.34 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.36 Å. As1- is bonded in a square pyramidal geometry to five Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.53–2.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.23 Å. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one As1-, and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.