Materials Data on Cs4Th2P5Se17 by Materials Project

Dataset · Fri Aug 05 04:00:00 EDT 2016

DOI:https://doi.org/10.17188/1283548· OSTI ID:1283548

Cs4Th2P5Se17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.06 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.91–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.14 Å. There are five inequivalent P+4.40+ sites. In the first P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the second P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the third P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. In the fourth P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) P–Se bond lengths. In the fifth P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.40+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Th4+ and one P+4.40+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P+4.40+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P+4.40+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one Se2- atom. The Se–Se bond length is 2.39 Å. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P+4.40+ atom. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P+4.40+ atom. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Th4+ and one P+4.40+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Th4+ and one Se2- atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Cs1+, two Th4+, and one P+4.40+ atom.

• 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: 1283548
• Report Number(s): mp-680198
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-P-Se-Th
Cs4Th2P5Se17
crystal structure