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

Title: Materials Data on MgH8C6S2(NO4)2 by Materials Project

Abstract

MgH8(CO4)2(C2NS)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one thiazolo[5,4-d]thiazole molecule and one MgH8(CO4)2 sheet oriented in the (0, 0, 1) direction. In the MgH8(CO4)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fourth 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 (1.68 Å) H–O bond length. There are fourmore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C+2.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C+2.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210735
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; MgH8C6S2(NO4)2; C-H-Mg-N-O-S
OSTI Identifier:
1694699
DOI:
https://doi.org/10.17188/1694699

Citation Formats

The Materials Project. Materials Data on MgH8C6S2(NO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694699.
The Materials Project. Materials Data on MgH8C6S2(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694699
The Materials Project. 2019. "Materials Data on MgH8C6S2(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694699. https://www.osti.gov/servlets/purl/1694699. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1694699,
title = {Materials Data on MgH8C6S2(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgH8(CO4)2(C2NS)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one thiazolo[5,4-d]thiazole molecule and one MgH8(CO4)2 sheet oriented in the (0, 0, 1) direction. In the MgH8(CO4)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fourth 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 (1.68 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one C+2.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one C+2.67+ atom.},
doi = {10.17188/1694699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}