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DOE OSTI · 1274160

Materials Data on AlPNCl5 by Materials Project

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Abstract

AlPNCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlPNCl5 cluster. Al3+ is bonded to two equivalent N3- and two Cl1- atoms to form AlN2Cl2 tetrahedra that share corners with two equivalent PNCl3 tetrahedra and an edgeedge with one AlN2Cl2 tetrahedra. Both Al–N bond lengths are 1.90 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Al–Cl bond lengths. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share corners with two equivalent AlN2Cl2 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

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36 MATERIALS SCIENCEAl-Cl-N-PAlPNCl5crystal structure

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2020-07-14. Materials Data on AlPNCl5 by Materials Project. https://doi.org/10.17188/1274160

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