Materials Data on KRbCuH12(SeO7)2 by Materials Project

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

DOI:https://doi.org/10.17188/1672324· OSTI ID:1672324

RbKCuH12(SeO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.10 Å. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.36 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. There are twelve 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one H1+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ 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: 1672324
• Report Number(s): mp-1225031
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-H-K-O-Rb-Se
KRbCuH12(SeO7)2
crystal structure