Materials Data on K3Sm2(NO3)9 by Materials Project

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

DOI:https://doi.org/10.17188/1662689· OSTI ID:1662689

K3Sm2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. Sm3+ is bonded to twelve O2- atoms to form distorted corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.54–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, 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: 1662689
• Report Number(s): mp-1213357
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-N-O-Sm
K3Sm2(NO3)9
crystal structure