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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2As3 by Materials Project

Cs2As3 crystallizes in the orthorhombic Fmmm 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 As+0.67- atoms. There are four shorter (3.88 Å) and four longer (3.96 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten As+0.67- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.95 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two As+0.67- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent As+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3As by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3As by Materials Project

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.

36 MATERIALS SCIENCE↗