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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs5As(PSe3)4 by Materials Project

Cs5As(PSe3)4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.82 Å) and four longer (3.92 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.94–4.17 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.97 Å. As1- is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) As–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one As1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3As(PSe3)3 by Materials Project

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.

36 MATERIALS SCIENCE↗