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DOE OSTI · 1184553

Materials Data on SnH14C4(Br2N)2 by Materials Project

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Abstract

SnC4H14(NBr2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC4H14(NBr2)2 clusters. Sn4+ is bonded to two equivalent N3- and four Br1- atoms to form SnBr4N2 octahedra that share corners with four CH3N tetrahedra. Both Sn–N bond lengths are 2.34 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sn–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnBr4N2 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnBr4N2 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a 1-coordinate geometry to one Sn4+, two C2-, and one H1+ atom. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

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36 MATERIALS SCIENCEBr-C-H-N-Sncrystal structureSnH14C4(Br2N)2

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2020-04-30. Materials Data on SnH14C4(Br2N)2 by Materials Project. https://doi.org/10.17188/1184553

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36 MATERIALS SCIENCE↗