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Title: Materials Data on SmH5(SeO4)2 by Materials Project

Abstract

SmH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two SmH3Se2O7 sheets oriented in the (0, 0, 1) direction. In each SmH3Se2O7 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.53 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distancesmore » ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-733508
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; SmH5(SeO4)2; H-O-Se-Sm
OSTI Identifier:
1287685
DOI:
https://doi.org/10.17188/1287685

Citation Formats

The Materials Project. Materials Data on SmH5(SeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287685.
The Materials Project. Materials Data on SmH5(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287685
The Materials Project. 2020. "Materials Data on SmH5(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287685. https://www.osti.gov/servlets/purl/1287685. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287685,
title = {Materials Data on SmH5(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two SmH3Se2O7 sheets oriented in the (0, 0, 1) direction. In each SmH3Se2O7 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.53 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.},
doi = {10.17188/1287685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}