Materials Data on H6PbC10N8O7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1716093· OSTI ID:1716093

PbC10N8H6O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one PbC10N8H6O7 ribbon oriented in the (0, 1, 0) direction. Pb2+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.28–3.12 Å. There are ten inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.41 Å. The C–O bond length is 1.25 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.24 Å. In the third C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the fifth C3+ site, C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. In the sixth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.27 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–N bond length. In the eighth C3+ site, C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. In the ninth C3+ site, C3+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.40 Å. The C–O bond length is 1.24 Å. In the tenth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.25 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.07 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C3+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.04 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.03 Å. 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 distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one H1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1716093
• Report Number(s): mp-1197521
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-Pb
H6PbC10N8O7
crystal structure