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Title: Materials Data on LaH2SNO7 by Materials Project

Abstract

LaNH2SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.94 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) N–O bond length. 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 0.98 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. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to onemore » La3+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1181216
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LaH2SNO7; H-La-N-O-S
OSTI Identifier:
1722423
DOI:
https://doi.org/10.17188/1722423

Citation Formats

The Materials Project. Materials Data on LaH2SNO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722423.
The Materials Project. Materials Data on LaH2SNO7 by Materials Project. United States. doi:https://doi.org/10.17188/1722423
The Materials Project. 2019. "Materials Data on LaH2SNO7 by Materials Project". United States. doi:https://doi.org/10.17188/1722423. https://www.osti.gov/servlets/purl/1722423. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1722423,
title = {Materials Data on LaH2SNO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNH2SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.94 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) N–O bond length. 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 0.98 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. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom.},
doi = {10.17188/1722423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}