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Title: Materials Data on SnMoH6(CO2)2 by Materials Project

Abstract

MoSnH6(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent SnC2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. Sn4+ is bonded to two C4- and four O2- atoms to form SnC2O4 octahedra that share corners with four equivalent MoO4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in amore » single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199536
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; SnMoH6(CO2)2; C-H-Mo-O-Sn
OSTI Identifier:
1758389
DOI:
https://doi.org/10.17188/1758389

Citation Formats

The Materials Project. Materials Data on SnMoH6(CO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758389.
The Materials Project. Materials Data on SnMoH6(CO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758389
The Materials Project. 2020. "Materials Data on SnMoH6(CO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758389. https://www.osti.gov/servlets/purl/1758389. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758389,
title = {Materials Data on SnMoH6(CO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MoSnH6(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent SnC2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. Sn4+ is bonded to two C4- and four O2- atoms to form SnC2O4 octahedra that share corners with four equivalent MoO4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sn4+ atom.},
doi = {10.17188/1758389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}