Materials Data on RbH2(IO3)3 by Materials Project
RbH2(O3I)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.36 Å. There are four 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 1.01 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.45 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.51 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.75 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.40 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.95 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.49 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.95 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.81 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.97 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.91 Å) O–I bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.68 Å) O–I bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one I5+ atom. The O–I bond length is 1.95 Å. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fifth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- 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:
- 1720119
- Report Number(s):
- mp-1192404
- Country of Publication:
- United States
- Language:
- English
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