DOI: 10.17188/1285136
title: Materials Data on TlAgAs2PbS5 by Materials Project

description: AgTlPbAs2S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.84 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.84 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.84 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.08 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.85 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.08 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.08 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.98 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.01 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.99 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 3.08–3.42 Å. In the third 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 3.03–3.92 Å. In the fourth 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 3.10–3.42 Å. In the fifth 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 3.02–3.91 Å. In the sixth 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 3.10–3.42 Å. In the seventh 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 3.03–3.91 Å. In the eighth 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 3.10–3.42 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.93 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.83 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.54 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are two shorter (2.76 Å) and one longer (3.55 Å) Pb–S bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.41 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.46 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are two shorter (2.76 Å) and one longer (3.55 Å) Pb–S bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.41 Å. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.57 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.43 Å. There are twenty 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 2.28–2.34 Å. In the second 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 2.27–2.33 Å. In the third 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 2.24–2.38 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 2.27–2.33 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 2.26–2.32 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 2.23–2.35 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 2.27–2.33 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 2.26–2.32 Å. In the ninth 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 2.23–2.35 Å. In the tenth 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 2.27–2.35 Å. In the eleventh 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 2.28–2.34 Å. In the twelfth 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 2.26–2.32 Å. In the thirteenth 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 2.23–2.36 Å. In the fourteenth 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 2.27–2.35 Å. In the fifteenth 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 2.26–2.32 Å. In the sixteenth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) As–S bond lengths. In the seventeenth 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 2.26–2.35 Å. In the eighteenth 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 2.26–2.35 Å. In the nineteenth 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 2.26–2.35 Å. In the twentieth 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 2.27–2.37 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, three Tl1+, one Pb2+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Pb2+, and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Tl1+, one Pb2+, and two As3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Tl1+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Pb2+, and two As3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Tl1+, one Pb2+, and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Pb2+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Tl1+, and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Tl1+, two Pb2+, and one As3+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, two Pb2+, and one As3+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two Tl1+, one Pb2+, and two As3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two Pb2+, and one As3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two Tl1+, and one As3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Ag1+, one Tl1+, one Pb2+, and one As3+ atom. In the twenty-eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the thirtieth S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, two Tl1+, one Pb2+, and one As3+ atom. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, one Tl1+, two Pb2+, and one As3+