Materials Data on KSmH4(N2O7)2 by Materials Project

Dataset · Mon Jun 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291331· OSTI ID:1291331

KSmH4(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.59 Å. There are four 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 1.24–1.29 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 1.25–1.29 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 1.24–1.30 Å. In the fourth 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 1.24–1.29 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to 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: 1291331
• Report Number(s): mp-759030
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-N-O-Sm
KSmH4(N2O7)2
crystal structure