Materials Data on Rb3NpH4O7 by Materials Project

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

DOI:https://doi.org/10.17188/1714652· OSTI ID:1714652

Rb3NpH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. Both Rb–H bond lengths are 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.35 Å. In the third 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 2.97–3.07 Å. Np7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and 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 Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Np7+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Np7+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ 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: 1714652
• Report Number(s): mp-1200179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Np-O-Rb
Rb3NpH4O7
crystal structure