DOI: 10.17188/1713916
title: Materials Data on Pb5(CO4)3 by Materials Project

description: Pb5(CO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Pb5(CO4)3 sheets oriented in the (0, 0, 1) direction. there are fifteen inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.32 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.99 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.31 Å) Pb–O bond lengths. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.80 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the sixth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the seventh Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. In the eighth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.85 Å. In the ninth Pb+2.40+ site, Pb+2.40+ is bonded in a distorted hexagonal pyramidal geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.79 Å. In the tenth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.73 Å. In the eleventh Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.76 Å. In the twelfth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the thirteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.87 Å. In the fourteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.86 Å. In the fifteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.86 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ 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. 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. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ 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. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C4+ site, C4+ 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 thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-third O2- site, O2- is bonded in a tetrahedral geometry to four Pb+2.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom.