Materials Data on Tl3Cu4As8Pb3S20 by Materials Project
Cu4Tl3Pb3As8S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.34 Å. There are three inequivalent Pb2+ sites. In the first 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 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.60 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.19–2.41 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.35 Å. In the fifth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.32 Å. In the sixth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.30 Å. In the seventh As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.33 Å. In the eighth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, two Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two As3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cu+1.75+, two Tl1+, and one As3+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom.