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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3As5O9 by Materials Project

Cs3As5O9 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.82 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.90 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAs3O8 by Materials Project

CsAs3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.82–1.96 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Cs1+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAsO3 by Materials Project

CsAsO3 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one CsAsO3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.73 Å. As5+ is bonded to six equivalent O2- atoms to form edge-sharing AsO6 octahedra. All As–O bond lengths are 1.88 Å. O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗