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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2P3 by Materials Project

Cs2P3 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 P+0.67- atoms. There are four shorter (3.78 Å) and four longer (3.86 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Cs–P bond distances ranging from 3.59–3.82 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two P+0.67- atoms. Both P–P bond lengths are 2.17 Å. In the second P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent P+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsP7 by Materials Project

CsP7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.24 Å. There are five inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.23 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. The P–P bond length is 2.15 Å. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. In the fifth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. The P–P bond length is 2.24 Å.

36 MATERIALS SCIENCE↗