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Materials Data on SnNF3 by Materials Project

SnNF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sn4+ is bonded to six F1- atoms to form distorted edge-sharing SnF6 pentagonal pyramids. There are a spread of Sn–F bond distances ranging from 2.17–2.20 Å. N1- is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of N–F bond distances ranging from 2.93–3.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn4+ and three equivalent N1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on SnNF3 by Materials Project

SnNF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent F1- atoms to form distorted edge-sharing SnF6 pentagonal pyramids. There are three shorter (2.11 Å) and three longer (2.30 Å) Sn–F bond lengths. N1- is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.48 Å) and three longer (2.67 Å) N–F bond lengths. F1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent N1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on SnNF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on SnCSNF by Materials Project

SnCNSF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnCNSF ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to one N3- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SnNF3 trigonal pyramids. The Sn–N bond length is 2.22 Å. There are one shorter (2.28 Å) and two longer (2.40 Å) Sn–F bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. N3- is bonded in a distorted linear geometry to one Sn2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗