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

Title: Materials Data on LaH6S3(NO3)3 by Materials Project

Abstract

La(NH2SO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–Smore » bond length is 1.66 Å. In the fourth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fifth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the sixth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-695536
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; LaH6S3(NO3)3; H-La-N-O-S
OSTI Identifier:
1284856
DOI:
10.17188/1284856

Citation Formats

The Materials Project. Materials Data on LaH6S3(NO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284856.
The Materials Project. Materials Data on LaH6S3(NO3)3 by Materials Project. United States. doi:10.17188/1284856.
The Materials Project. 2020. "Materials Data on LaH6S3(NO3)3 by Materials Project". United States. doi:10.17188/1284856. https://www.osti.gov/servlets/purl/1284856. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284856,
title = {Materials Data on LaH6S3(NO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La(NH2SO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fourth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fifth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the sixth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.},
doi = {10.17188/1284856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: