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Materials Data on PbN6 by Materials Project

Pb(N3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.60–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.64–2.94 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.58–2.95 Å. There are eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Pb2+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the seventeenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom.

36 MATERIALS SCIENCE↗

Materials Data on PbN6 by Materials Project

Pb(N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.58–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.61–3.01 Å. There are eleven inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Pb2+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the tenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

36 MATERIALS SCIENCE↗

Materials Data on FePb2(CN)6 by Materials Project

Pb2Fe(CN)6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one iron molecule and one Pb(CN)3 sheet oriented in the (0, 0, 1) direction. In the Pb(CN)3 sheet, Pb2+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PbN6 octahedra. There are three shorter (2.47 Å) and three longer (2.88 Å) Pb–N bond lengths. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗