Materials Data on RbPH6C2(NO)4 by Materials Project

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

DOI:https://doi.org/10.17188/1674717· OSTI ID:1674717

RbC2PH6(NO)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.29 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.27 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ 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: 1674717
• Report Number(s): mp-1200508
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-P-Rb
RbPH6C2(NO)4
crystal structure