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Materials Data on Na(NO2)2 by Materials Project

NaO4N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two nitrogen molecules and one NaO4 sheet oriented in the (0, 0, 1) direction. In the NaO4 sheet, Na is bonded to eight equivalent O atoms to form edge-sharing NaO8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.78 Å) Na–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.29 Å.

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Materials Data on Na3Co(NO2)6 by Materials Project

Na3Co(NO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three cobalt molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (2.71 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na2Pd(NO2)4 by Materials Project

(Na(NO2)2)2Pd crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four palladium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third 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 (1.26 Å) N–O bond length. In the fourth 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 (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Rh(NO2)6 by Materials Project

(Na(NO2)2)3Rh crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three rhodium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Ir(NO2)6 by Materials Project

Ir(Na(NO2)2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three iridium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.40 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

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Materials Data on NaH8Rh(N2O3)4 by Materials Project

Na(NO2)6Rh(NH4)2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules, four rhodium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.92 Å. N+1.50+ 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 single-bond geometry to one Na1+ and one N+1.50+ atom.

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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.

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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.

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