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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2As2OF10 by Materials Project

Cs2As2OF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.37 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.81 Å. All As–F bond lengths are 1.79 Å. In the second As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAsOF4 by Materials Project

CsAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.14 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.50 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. There are a spread of As–F bond distances ranging from 1.80–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom.

36 MATERIALS SCIENCE↗