Materials Data on K5Ce2H2S6O25 by Materials Project

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

DOI:https://doi.org/10.17188/1286595· OSTI ID:1286595

K5Ce2H2S6O25 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.94 Å. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.64 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ 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: 1286595
• Report Number(s): mp-710070
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-H-K-O-S
K5Ce2H2S6O25
crystal structure