Materials Data on Te4H4Pb12C2Cl3O29 by Materials Project

Abstract

Pb12C2H4Te4O29Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pb+2.17+ sites. In the first Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.97 Å. In the second Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.49–2.76 Å. The Pb–Cl bond length is 2.97 Å. In the third Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. The Pb–Cl bond length is 2.95 Å. In the fourth Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. The Pb–Cl bond length is 2.98 Å. In the fifth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the sixth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the seventh Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.43 Å. In the eighth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.80 Å. In the ninth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.79 Å. In the tenth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.77 Å. In the eleventh Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.85 Å. In the twelfth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first 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 second 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 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 O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.17+ and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.17+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom.