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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 Cs3P7 by Materials Project

Cs3P7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to nine P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.69–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight P+0.43- atoms. There are a spread of Cs–P bond distances ranging from 3.64–3.94 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.14–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.43- atoms. There are one shorter (2.14 Å) and one longer (2.31 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to four Cs1+ and two P+0.43- atoms to form distorted PCs4P2 pentagonal pyramids that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs3P3 octahedra. The corner-sharing octahedra tilt angles range from 37–145°. There are one shorter (2.14 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to four Cs1+ and two P+0.43- atoms. The P–P bond length is 2.19 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to five Cs1+ and two P+0.43- atoms. The P–P bond length is 2.20 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Cs1+ and three P+0.43- atoms to form distorted PCs3P3 octahedra that share corners with two equivalent PCs3P3 octahedra, corners with two equivalent PCs4P2 pentagonal pyramids, and an edgeedge with one PCs4P2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the seventh P+0.43- site, P+0.43- is bonded in a 7-coordinate geometry to four Cs1+ and three P+0.43- 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↗
DOE OSTI2020

Materials Data on CsP7 by Materials Project

CsP7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.10 Å. There are seven inequivalent P+0.14- sites. In the first 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 second 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. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. 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. There are one shorter (2.14 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth 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. In the sixth 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. In the seventh P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms.

36 MATERIALS SCIENCE↗