Title: Materials Data on H18PbC6S4N2O9 by Materials Project

Abstract

CH3PbC5N2H15S4O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two medicinal charcoal molecules and one PbC5N2H15S4O9 sheet oriented in the (0, 0, 1) direction. In the PbC5N2H15S4O9 sheet, Pb2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.58–2.88 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the fourth C2+ site, C2+ is bonded in amore » trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-559034

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; H18PbC6S4N2O9; C-H-N-O-Pb-S

OSTI Identifier:

1270616

DOI:

https://doi.org/10.17188/1270616