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Title: Materials Data on SmH4I3O11 by Materials Project

Abstract

SmH2O10I3H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one SmH2O10I3 sheet oriented in the (0, 1, 0) direction. In the SmH2O10I3 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.47 Å. There are two 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 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to onemore » Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204794
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; SmH4I3O11; H-I-O-Sm
OSTI Identifier:
1676304
DOI:
https://doi.org/10.17188/1676304

Citation Formats

The Materials Project. Materials Data on SmH4I3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676304.
The Materials Project. Materials Data on SmH4I3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1676304
The Materials Project. 2020. "Materials Data on SmH4I3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1676304. https://www.osti.gov/servlets/purl/1676304. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676304,
title = {Materials Data on SmH4I3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {SmH2O10I3H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one SmH2O10I3 sheet oriented in the (0, 1, 0) direction. In the SmH2O10I3 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.47 Å. There are two 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 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1676304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}