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DOE OSTI2020

Materials Data on LiAg2(NO2)3 by Materials Project

LiAg2(NO2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.59 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.41 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ 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. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag2+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ag2+, and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag2+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag2+, and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtC2(NO2)2 by Materials Project

PtC2(NO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 41349-15-9 molecules. Pt6+ is bonded in a rectangular see-saw-like geometry to two equivalent N3- and two equivalent O2- atoms. Both Pt–N bond lengths are 1.79 Å. Both Pt–O bond lengths are 2.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. N3- is bonded in a distorted single-bond geometry to one Pt6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UC2S2(NO2)4 by Materials Project

Cs2UC2S2(NO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent S2- and six O2- atoms. There are two shorter (3.67 Å) and two longer (3.77 Å) Cs–S bond lengths. There are a spread of Cs–O bond distances ranging from 3.24–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to two equivalent S2- and seven O2- atoms. Both Cs–S bond lengths are 4.02 Å. There are a spread of Cs–O bond distances ranging from 3.28–3.73 Å. U6+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. C4+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to three Cs1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH6(NO2)2 by Materials Project

FePH6(NO2)2 crystallizes in the monoclinic P2_1/c 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 (2.16 Å) and one longer (2.17 Å) Fe–N bond lengths. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. 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 35–49°. 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 one shorter (1.02 Å) and two 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 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ni(NO2)5 by Materials Project

K3Ni(NO2)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 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 2.86–3.18 Å. In the third 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 2.87–3.17 Å. Ni2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Ni–O bond lengths. There are five 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 (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are ten 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 three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, 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 Pr2SiC(NO2)2 by Materials Project

Pr2SiC(NO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.59–3.03 Å. There are a spread of Pr–O bond distances ranging from 2.49–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ 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 Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

NO, NO2. NOx measurements; SGP GIF; April 2022

This file contains measurements of nitric oxide (NO), nitrogen dioxide (NO2), and nitrogen oxides (NOx = NO + NO1). Measurements were made using a Teledyne NO-NOx Analyzer Model T200UP. Zeros were conducted daily and calibrations were completed at the end of the campaign. The instrument was located at the Atmospheric Radiation Measurement Southern Great Plains Guest Instrumentation Facility and measured from April 9, 2022 to May 6, 2022. The file is in ICARTT format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Rb3Ir(NO2)6 by Materials Project

Rb(RbO6)2Ir(N2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of twenty-four ammonia molecules, four iridium molecules, four rubidium molecules, and one RbO6 framework. In the RbO6 framework, Rb1+ is bonded in a distorted q4 geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 2.90 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one O2- atom. The O–O bond length is 1.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Se(NO2)2 by Materials Project

(NH4)2SeO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four SeO4 clusters. In each SeO4 cluster, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8S(NO2)2 by Materials Project

(NH4)2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four azanium;sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6S(NO2)2 by Materials Project

N2H6SO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four schwefelsaurem ammoniak molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8S(NO2)2 by Materials Project

(NH4)2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7(NO2)4 by Materials Project

Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of edge and corner-sharing ZrN2O4 octahedra. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH5S(NO2)2 by Materials Project

LiN2H5SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl(NO2)5 by Materials Project

Ba2TlN4O9NO crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Ba2TlN4O9 framework. In the Ba2TlN4O9 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.98 Å. Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.44 Å) and one longer (2.97 Å) Tl–O bond lengths. There are four 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. 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 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 O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one 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 1-coordinate geometry to two equivalent Ba2+, one Tl1+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the ninth 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 H8(NO2)3 by Materials Project

(NH4)4(NO3)2(O2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonium molecules, one peroxynitrous acid molecule, and one trioxidane molecule.

36 MATERIALS SCIENCE↗