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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrH3NF4 by Materials Project

ZrNH3F4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrNH3F4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.37 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.36 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. 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 eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH8(NF3)2 by Materials Project

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH12N5F4 by Materials Project

(ZrH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four ZrH12(NF)4 clusters. In each ZrH12(NF)4 cluster, Zr3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Zr–N bond lengths are 2.43 Å. All Zr–F bond lengths are 2.08 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Zr3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Zr3+ atom.

36 MATERIALS SCIENCE↗