Materials Data on Pb4C2SO12 by Materials Project

Abstract

Pb4C2SO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Pb4C2SO12 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.84 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.88 Å. In the fifth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.87 Å. In the sixth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.87 Å. In the seventh Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.13 Å. In the eighth Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.97 Å. In the ninth Pb+2.50+ site, Pb+2.50+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. In the tenth Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.96 Å. In the eleventh Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.97 Å. In the twelfth Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.97 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Pb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Pb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.50+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.50+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.50+ and one S6+ atom.