Materials Data on Rb2Sc(NO3)5 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283450· OSTI ID:1283450

Rb2Sc(NO3)5 crystallizes in the trigonal P3_1 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 2.97–3.19 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 2.84–3.39 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.19–2.37 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ 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: 1283450
• Report Number(s): mp-679927
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-Rb-Sc
Rb2Sc(NO3)5
crystal structure