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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pb3C6(N3O4)2 by Materials Project

Pb3C6(N3O4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.44 Å. There are a spread of Pb–O bond distances ranging from 2.26–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.45 Å. There are a spread of Pb–O bond distances ranging from 2.27–3.06 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.15–2.80 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Pb+3.33+ and two C4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb6CNO11 by Materials Project

Pb6CNO11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb6CNO11 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.83 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.50 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.35 Å) Pb–O bond lengths. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.76 Å. In the fifth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the sixth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Pb–O bond lengths. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. N5+ 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one N5+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pb+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.33+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.33+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbCNO6 by Materials Project

PbCNO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbCNO6 sheet oriented in the (0, 0, 1) direction. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.92 Å. C3+ 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) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one N5+ atom.

36 MATERIALS SCIENCE↗