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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.

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Materials Data on La(NO2)3 by Materials Project

La(NO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.66 Å. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaAg(NO2)2 by Materials Project

NaAg(NO2)2 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.76 Å) Na–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (3.06 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent N3+ and four equivalent O2- atoms. Both Ag–N bond lengths are 2.17 Å. All Ag–O bond lengths are 2.99 Å. There are two 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 trigonal planar geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ag1+, and one N3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ag1+, and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NO2 by Materials Project

NO2 crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of twelve nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.21 Å. O is bonded in a single-bond geometry to one N atom.

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Materials Data on NaAg(NO2)2 by Materials Project

NaAg(NO2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.48–2.60 Å. Ag1+ is bonded in a 7-coordinate geometry to one N3+ and six O2- atoms. The Ag–N bond length is 2.19 Å. There are a spread of Ag–O bond distances ranging from 2.42–3.02 Å. There are two 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 trigonal planar geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ag1+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2Ba(NO2)4 by Materials Project

K2Ba(NO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.90 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.03 Å) and four longer (3.08 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.03 Å) and four longer (3.09 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (3.02 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (3.02 Å) Ba–O bond lengths. There are eight 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 1.27 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.

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Materials Data on La6B(NO2)3 by Materials Project

La6B(NO2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.74 Å. There are two shorter (2.38 Å) and two longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the third La3+ site, La3+ is bonded to one N3- and five O2- atoms to form LaNO5 octahedra that share corners with three equivalent LaNO5 octahedra, corners with two equivalent LaNO6 pentagonal bipyramids, and edges with three equivalent LaNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. The La–N bond length is 2.44 Å. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourth La3+ site, La3+ is bonded to one N3- and six O2- atoms to form distorted LaNO6 pentagonal bipyramids that share corners with four equivalent LaNO5 octahedra and edges with two equivalent LaNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. The La–N bond length is 2.54 Å. There are two shorter (2.47 Å) and four longer (2.57 Å) La–O bond lengths. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.48 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 trigonal pyramids that share corners with two equivalent OLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with three equivalent OLa4 trigonal pyramids, and an edgeedge with one OLa6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with four equivalent OLa4 trigonal pyramids, and edges with four equivalent OLa6 octahedra. In the fourth O2- site, O2- is bonded to six La3+ atoms to form OLa6 octahedra that share corners with two equivalent OLa6 octahedra, corners with four equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with four equivalent OLa4 tetrahedra, and edges with two equivalent OLa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°.

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Materials Data on K2Cd(NO2)4 by Materials Project

K2Cd(NO2)4 crystallizes in the orthorhombic Pnma 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 2.85–3.14 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.44–2.59 Å. There are three 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 O2- atoms. Both N–O bond lengths are 1.27 Å. In the third 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom.

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Materials Data on Ag3CS(NO2)3 by Materials Project

Ag3CS(NO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one N+2.33+, one S2-, and six O2- atoms. The Ag–N bond length is 2.34 Å. The Ag–S bond length is 2.80 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form distorted face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.52–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one N+2.33+, one S2-, and four O2- atoms. The Ag–N bond length is 2.25 Å. The Ag–S bond length is 2.94 Å. There are a spread of Ag–O bond distances ranging from 2.40–3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.59 Å. There are a spread of Ag–O bond distances ranging from 2.77–2.96 Å. C4+ is bonded in a distorted linear geometry to one N+2.33+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ 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. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to two Ag1+ and one C4+ atom. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. S2- is bonded in a 2-coordinate geometry to four Ag1+, one C4+, and one O2- atom. The S–O bond length is 3.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+, one N+2.33+, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom.

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Materials Data on NO2 by Materials Project

NO2 crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of twelve nitrous acid molecules. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.21 Å. O is bonded in a single-bond geometry to one N atom.

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Materials Data on CsCd(NO2)3 by Materials Project

CsCd(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.78 Å) Cd–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K5YCo2(NO2)12 by Materials Project

K5YCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.98–3.17 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.94 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one N3+ atom.

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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.

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Materials Data on K5CeCo2(NO2)12 by Materials Project

K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.99–3.14 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.

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Materials Data on CsCa(NO2)3 by Materials Project

CsCa(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.43 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.61 Å) Ca–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on FePH6(NO2)2 by Materials Project

FePH6(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–N bond lengths. There are three shorter (2.00 Å) and one longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 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 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on La2SiC(NO2)2 by Materials Project

La2SiC(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.67–2.91 Å. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.

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DOE OSTI2020

Materials Data on NO2 by Materials Project

NO2 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ~{n}-(hydroxyamino)peroxyhydroxylamine molecules. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.16 Å) and one longer (1.66 Å) N–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one N and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a single-bond geometry to one N atom.

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