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DOE OSTI · 1281279

Materials Data on Tl2FeC5N6O by Materials Project

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Abstract

FeTl2C5N6O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. The Fe–N bond length is 1.67 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.71–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.81–3.01 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+3.20+ atom. O2- is bonded in a single-bond geometry to one N3- atom.

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36 MATERIALS SCIENCEC-Fe-N-O-Tlcrystal structureTl2FeC5N6O

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2020-05-03. Materials Data on Tl2FeC5N6O by Materials Project. https://doi.org/10.17188/1281279

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36 MATERIALS SCIENCE↗