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DOE OSTI2020

Materials Data on NiH10C2(N2O3)2 by Materials Project

NiC2H10(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NiC2H10(N2O3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to two equivalent N2- and four O2- atoms. Both Ni–N bond lengths are 2.08 Å. There are two shorter (2.04 Å) and two longer (2.17 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.37 Å. Both C–O bond lengths are 1.28 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Ni2+, one N2-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H8N by Materials Project

B3H8B(NH4)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four B(NH4)2 clusters and four B3H8 clusters. In each B(NH4)2 cluster, B3- is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In each B3H8 cluster, there are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH12(NF2)4 by Materials Project

TiF6(N2H6F)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four TiF6 clusters and two N2H6F sheets oriented in the (0, 0, 1) direction. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.88 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In each N2H6F sheet, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 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 N2- and one F1- atom. The H–F bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. F1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5N2F by Materials Project

NH2NH3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight ammonia molecules and four NH3F ribbons oriented in the (1, 0, 0) direction. In each NH3F ribbon, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. All N–H bond lengths are 1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H11N4O9 by Materials Project

NH3NH2P3N2H6O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules; two ammonia molecules; and one P3N2H6O9 sheet oriented in the (1, 0, 0) direction. In the P3N2H6O9 sheet, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.08 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.06–1.08 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one O2- atom. The H–O bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one O2- atom. The H–O bond length is 1.59 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H4(NO5)2 by Materials Project

Sn3H4(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sn3H4(NO5)2 clusters. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.70 Å. In the second Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.31 Å. In the third Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.76 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N2+ site, N2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one N2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sn4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeH6(NF2)2 by Materials Project

BeH6(NF2)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeH6(NF2)2 clusters. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.58 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to one Be2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH6N by Materials Project

LiBNH6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiBNH6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N2- and six H+0.67+ atoms to form distorted LiH6N hexagonal pyramids that share edges with three BH4 tetrahedra. The Li–N bond length is 2.11 Å. There are a spread of Li–H bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one N2- and six H+0.67+ atoms. The Li–N bond length is 2.10 Å. There are a spread of Li–H bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent LiH6N hexagonal pyramids. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH6N hexagonal pyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two Li1+ and one B3- atom. In the eleventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH8N2OF5 by Materials Project

GaN2H8OF5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two GaN2H8OF5 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Ga–O bond length is 2.01 Å. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.08 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.52 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.51 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.68 Å. O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ga3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ga3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtI5(NO)2 by Materials Project

PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC4N2F17 by Materials Project

C4AsN2F17 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C4AsN2F17 clusters. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.54 Å. There is one shorter (1.32 Å) and two longer (1.34 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one F1- atom. There is one shorter (1.32 Å) and one longer (1.35 Å) C–N bond length. The C–F bond length is 1.32 Å. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N2- and three F1- atoms. The C–N bond length is 1.45 Å. There is one shorter (1.33 Å) and two longer (1.36 Å) C–F bond length. In the fourth C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.53 Å. All C–F bond lengths are 1.33 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two C4+ and one F1- atom. The N–F bond length is 3.08 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. The F–F bond length is 2.78 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one N2- and three F1- atoms. There are one shorter (2.18 Å) and one longer (2.94 Å) F–F bond lengths. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one F1- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSeN by Materials Project

SeCN crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.97 Å) and one longer (3.18 Å) N–Se bond lengths. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.88 Å) and one longer (3.23 Å) N–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH15N4(OF3)2 by Materials Project

GaH7(N2F3)2(H2)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; eight water molecules; and two GaH7(N2F3)2 ribbons oriented in the (1, 1, 0) direction. In each GaH7(N2F3)2 ribbon, Ga3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.47 Å) and two longer (2.70 Å) Ga–F bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one N2- atom. The N–N bond length is 1.17 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one N2- and two H1+ atoms. There is one shorter (1.34 Å) and one longer (1.41 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.96 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent N2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3CSN2O by Materials Project

KCN2H3SO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one N2-, four H1+, two equivalent S2-, and three equivalent O2- atoms. The K–N bond length is 2.84 Å. There are a spread of K–H bond distances ranging from 2.63–2.93 Å. There are one shorter (3.50 Å) and one longer (3.72 Å) K–S bond lengths. There are one shorter (3.02 Å) and two longer (3.20 Å) K–O bond lengths. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N2- site, N2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S2- atom. The N–S bond length is 1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. S2- is bonded in a single-bond geometry to two equivalent K1+ and one N2- atom. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS

Interactions of N2 at oxide surfaces are important for understanding electrocatalytic nitrogen reduction reaction (NRR) mechanisms. Interactions of N2 at the polycrystalline vanadium oxide/vapor interface were monitored at room temperature and total pressures up to 10−1 Torr using Near-Ambient Pressure X-ray Photoelectron Spectroscopy (NAP-XPS). The oxide film was predominantly V(IV), with V(III) and V(V) components. XPS spectra were acquired in environments of both pure N2 and equal pressures of N2 and H2O vapor. In pure N2, broad, partially resolved N1s features were observed at binding energies of 401.0 and 398.7 eV, with a relative intensity of ∼3:1, respectively. These features remained upon subsequent pumpdown to 10−9 Torr. The observed maximum N surface coverage was ∼1.5 × 1013 cm−2—a fraction of a monolayer. In the presence of equal pressures of H2O, the adsorbed N intensity at 10−1 Torr is ∼25% of that observed in the absence of H2O. The formation of molecularly adsorbed H2O was also observed. Density functional theory-based calculations suggest favorable absorption energies for N2 bonding to both V(IV) and V(III) cation sites but less so for V(V) sites. Hartree–Fock-based cluster calculations for N2–V end-on adsorption show that experimental XPS doublet features are consistent with the calculated shake-up and normal, final ionic configurations for N2 end-on bonding to V(III) sites but not V(IV) sites. The XPS spectra of vanadium oxide transferred in situ between electrochemical and UHV environments indicate that the oxide surfaces studied here are stable upon exposure to the electrolyte under NRR-relevant conditions.

Balogun, K.↗
DOE OSTI2020

Materials Data on SrN by Materials Project

SrN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven N2- atoms to form a mixture of distorted edge and face-sharing SrN7 pentagonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four N2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.65 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 6-coordinate geometry to five Sr2+ and one N2- atom. The N–N bond length is 1.23 Å. In the second N2- site, N2- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN2 by Materials Project

IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Ir–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. The N–N bond length is 1.43 Å. In the second N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhN2 by Materials Project

RhN2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six N2- atoms to form RhN6 octahedra that share corners with eight equivalent RhN6 octahedra, corners with six NRh3N tetrahedra, and edges with two equivalent RhN6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Rh–N bond distances ranging from 2.08–2.16 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Rh4+ and one N2- atom to form NRh3N tetrahedra that share corners with three equivalent RhN6 octahedra, corners with thirteen NRh3N tetrahedra, and an edgeedge with one NRh3N tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. The N–N bond length is 1.31 Å. In the second N2- site, N2- is bonded to three equivalent Rh4+ and one N2- atom to form NRh3N tetrahedra that share corners with three equivalent RhN6 octahedra, corners with thirteen NRh3N tetrahedra, and an edgeedge with one NRh3N tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°.

36 MATERIALS SCIENCE↗