Materials Data on Rb8Nb6H28O33 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1685909· OSTI ID:1685909

Rb8Nb6H28O33 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Rb–H bond distances ranging from 2.98–3.17 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.41 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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 0.98 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 Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in an octahedral geometry to six Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Nb5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to 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: 1685909
• Report Number(s): mp-1196502
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Nb-O-Rb
Rb8Nb6H28O33
crystal structure