Materials Data on CsPSe6 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1692856· OSTI ID:1692856

CsPSe6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.95–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) P–Se bond lengths. There are twelve inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.52 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.53 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the seventh Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one P5+, and two Se1- atoms. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the ninth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the tenth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the eleventh Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the twelfth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1692856
• Report Number(s): mp-1225967
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-P-Se
CsPSe6
crystal structure