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DOE OSTI · 1200217

Materials Data on ScH3NCl3 by Materials Project

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Abstract

ScNH3Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Cl3 ribbon oriented in the (1, 1, -1) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms.

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36 MATERIALS SCIENCECl-H-N-Sccrystal structureScH3NCl3

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2020-07-22. Materials Data on ScH3NCl3 by Materials Project. https://doi.org/10.17188/1200217

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36 MATERIALS SCIENCE↗