Materials Data on CsSe4 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757145· OSTI ID:1757145

CsSe4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+0.25- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.35 Å. There are nine inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.25- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se+0.25- site, Se+0.25- is bonded to two equivalent Cs1+ and four Se+0.25- atoms to form corner-sharing SeCs2Se4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.52 Å) and two longer (2.92 Å) Se–Se bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to three Cs1+ and three Se+0.25- atoms. There are one shorter (2.37 Å) and one longer (3.38 Å) Se–Se bond lengths. In the fourth Se+0.25- site, Se+0.25- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 3.07 Å. In the fifth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.25- atoms. Both Se–Se bond lengths are 2.39 Å. In the sixth Se+0.25- site, Se+0.25- is bonded in a 3-coordinate geometry to three Cs1+ and two Se+0.25- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.25- site, Se+0.25- is bonded in a 5-coordinate geometry to two Cs1+ and three Se+0.25- atoms. The Se–Se bond length is 2.42 Å. In the eighth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.25- atoms. In the ninth Se+0.25- site, Se+0.25- is bonded in a 2-coordinate geometry to two Cs1+ and three Se+0.25- 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: 1757145
• Report Number(s): mp-1201920
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Se
CsSe4
crystal structure