Materials Data on Rb5NO5 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1731528· OSTI ID:1731528

Rb5NO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb5NO5 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–2.75 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.75 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent RbO7 pentagonal bipyramids, corners with four equivalent RbO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.89–3.06 Å. In the fourth Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.00 Å. In the fifth Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with three equivalent RbO5 trigonal bipyramids, edges with six equivalent RbO7 pentagonal bipyramids, and edges with three equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.93–3.30 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded to five Rb1+ atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb6 octahedra, corners with four equivalent ORb5 trigonal bipyramids, an edgeedge with one ORb6 octahedra, and edges with two equivalent ORb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–65°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with four equivalent ORb5 trigonal bipyramids, edges with six equivalent ORb6 octahedra, and an edgeedge with one ORb5 trigonal bipyramid. In the fifth O2- site, O2- is bonded to five Rb1+ atoms to form a mixture of distorted edge and corner-sharing ORb5 trigonal bipyramids.

• 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: 1731528
• Report Number(s): mp-1173458
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-Rb
Rb5NO5
crystal structure