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DOE OSTI2020

Materials Data on Ba(NO2)2 by Materials Project

Ba(NO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.12 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Co2(NO2)12 by Materials Project

(Ba(NO2)4)3(Co)2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four cobalt molecules and two Ba(NO2)4 frameworks. In each Ba(NO2)4 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH(NO2)2 by Materials Project

BaH(NO2)2 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one N, two equivalent H, and eight O atoms. The Ba–N bond length is 3.10 Å. There are one shorter (2.99 Å) and one longer (3.09 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Ba and two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. H is bonded in a water-like geometry to two equivalent Ba atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BaNi(NO2)6 by Materials Project

K2BaNi(NO2)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.39 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.16 Å. Ni2+ is bonded in a 2-coordinate geometry to two equivalent N3+ atoms. Both Ni–N bond lengths are 1.78 Å. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one O2- atom. The N–O bond length is 1.21 Å. In the fourth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ir2(NO2)12 by Materials Project

Ba3(N5O12)2(IrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two IrN clusters and one Ba3(N5O12)2 framework. In each IrN cluster, Ir4+ is bonded in a single-bond geometry to one N+2.83+ atom. The Ir–N bond length is 1.68 Å. N+2.83+ is bonded in a single-bond geometry to one Ir4+ atom. In the Ba3(N5O12)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are four shorter (2.92 Å) and eight longer (3.10 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent N+2.83+ sites. In the first N+2.83+ site, N+2.83+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. In the second N+2.83+ site, N+2.83+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.52 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two N+2.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent N+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.31 Å.

36 MATERIALS SCIENCE↗