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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2NCl by Materials Project

Zn2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Zn–N bond length. There are one shorter (2.56 Å) and one longer (2.74 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Zn–N bond length. There are one shorter (2.74 Å) and one longer (2.80 Å) Zn–Cl bond lengths. N3- is bonded to four Zn2+ atoms to form NZn4 tetrahedra that share corners with four equivalent NZn4 tetrahedra and corners with eight equivalent ClZn4 tetrahedra. Cl1- is bonded to four Zn2+ atoms to form ClZn4 tetrahedra that share corners with four equivalent ClZn4 tetrahedra and corners with eight equivalent NZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ZnN3Cl5 by Materials Project

ZnNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four N2Cl clusters and two ZnNCl4 sheets oriented in the (0, 0, 1) direction. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N1+ atoms. In each ZnNCl4 sheet, Zn2+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.21–3.08 Å. N1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There is one shorter (1.60 Å) and two longer (2.33 Å) N–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Zn(NCl2)2 by Materials Project

(ZnCl2)6N2(NCl)8(NCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, sixteen chloramine molecules, four dichloramine molecules, and twelve zinc chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Zn(NCl2)2 by Materials Project

(ZnCl2)7ZnNCl4(N2)2(NCl)8(NCl2)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of eight ammonia molecules, sixteen chloramine molecules, six dichloramine molecules, two ZnNCl4 clusters, and fourteen zinc chloride molecules. In each ZnNCl4 cluster, Zn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.11 Å) and one longer (3.15 Å) Zn–Cl bond lengths. N1+ is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.69 Å) and one longer (1.72 Å) N–Cl bond length. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zn2+ and one N1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NCl2)2 by Materials Project

ZnCl2(NCl)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight chloramine molecules and four zinc chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NCl)2 by Materials Project

ZnN2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of four ZnN2Cl2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent N and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.17 Å. Both Zn–Cl bond lengths are 2.16 Å. N is bonded in a single-bond geometry to one Zn2+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗