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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAsSe2 by Materials Project

CsAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.14 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five equivalent Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAsSe2 by Materials Project

CsAsSe2 crystallizes in the monoclinic P2_1/c 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.52 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAs2Se3 by Materials Project

CsAs2Se3 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–3.94 Å. There are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) As–Se bond lengths. In the second As+2.50+ site, As+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.47 Å) As–Se bond lengths. In the third As+2.50+ site, As+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) As–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 As+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AsSe4 by Materials Project

Cs3AsSe4 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 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.80 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one As5+ atom to form SeCs5As octahedra that share corners with five equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs5As octahedra, and faces with two equivalent SeCs6As pentagonal bipyramids. In the second Se2- site, Se2- is bonded to six Cs1+ and one As5+ atom to form distorted SeCs6As pentagonal bipyramids that share corners with five equivalent SeCs5As octahedra, corners with two equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs6As pentagonal bipyramids, and faces with two equivalent SeCs5As octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5As5Se9 by Materials Project

Cs5As5Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–3.94 Å. There are three inequivalent As+2.60+ sites. In the first As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.48 Å) As–Se bond lengths. In the second As+2.60+ site, As+2.60+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) As–Se bond lengths. In the third As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As+2.60+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom.

36 MATERIALS SCIENCE↗