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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnH8(CO)4 by Materials Project

SnH8(CO)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnH8(CO)4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to two C+0.50- and four O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–C bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Sn–O bond lengths. There are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+0.50- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH2C4O3 by Materials Project

SnC4H2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SnC4H2O3 ribbons oriented in the (0, 1, 0) direction. Sn4+ is bonded in a trigonal bipyramidal geometry to three C and two O2- atoms. There are a spread of Sn–C bond distances ranging from 2.20–2.22 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Sn–O bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a single-bond geometry to one Sn4+ atom. In the third C site, C is bonded in a single-bond geometry to one Sn4+ atom. In the fourth C site, C is bonded in a single-bond geometry to one Sn4+ atom. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHC2O3 by Materials Project

SnC2HO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnC2HO3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.47 Å. In the second Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.58 Å) Sn–O bond lengths. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C+0.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗