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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↗