DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KSmH4(N2O7)2 by Materials Project

Abstract

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 onemore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-759030
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KSmH4(N2O7)2; H-K-N-O-Sm
OSTI Identifier:
1291331
DOI:
https://doi.org/10.17188/1291331

Citation Formats

The Materials Project. Materials Data on KSmH4(N2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291331.
The Materials Project. Materials Data on KSmH4(N2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1291331
The Materials Project. 2020. "Materials Data on KSmH4(N2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1291331. https://www.osti.gov/servlets/purl/1291331. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1291331,
title = {Materials Data on KSmH4(N2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1291331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jun 01 00:00:00 EDT 2020},
month = {Mon Jun 01 00:00:00 EDT 2020}
}