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DOE OSTI · 1281096

Materials Data on VSb2NCl14 by Materials Project

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Abstract

VSb2NCl14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VSb2NCl14 clusters. V5+ is bonded in a 6-coordinate geometry to one N3+ and five Cl1- atoms. The V–N bond length is 1.66 Å. There are a spread of V–Cl bond distances ranging from 2.19–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.61 Å. N3+ is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one V5+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one V5+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

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36 MATERIALS SCIENCECl-N-Sb-Vcrystal structureVSb2NCl14

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2020-05-29. Materials Data on VSb2NCl14 by Materials Project. https://doi.org/10.17188/1281096

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36 MATERIALS SCIENCE↗