Materials Data on As2Pb2S5 by Materials Project

Abstract

Pb2As2S5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.65 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.71 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.18 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.70 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.70 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.72–3.50 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.63 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.37 Å. In the third As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.39 Å. In the fourth As3+ site, As3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.15 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.24–3.01 Å. In the sixth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.42 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.40 Å. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As3+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As3+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and two As3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom.