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DOE OSTI2020

Materials Data on As2PbS4 by Materials Project

PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4(Pb3S5)3 by Materials Project

As4(Pb3S5)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two 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 2.82–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb2S5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.87–3.43 Å. In the second 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 2.86–3.38 Å. In the third 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 2.86–3.56 Å. There are five inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.03 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.68 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.38 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As9Pb7S20 by Materials Project

Pb7As9S20 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first 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 2.78–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.86–3.15 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.87–3.23 Å. In the fourth 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 2.85–3.51 Å. In the fifth 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 2.80–3.55 Å. In the sixth 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 2.91–3.21 Å. In the seventh 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 2.92–3.76 Å. There are nine inequivalent As+2.89+ sites. In the first As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. In the second As+2.89+ site, As+2.89+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.58 Å. In the third As+2.89+ site, As+2.89+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.96 Å. In the fourth As+2.89+ site, As+2.89+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.79 Å. In the fifth As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–3.00 Å. In the sixth As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.64 Å. In the seventh As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) As–S bond lengths. In the eighth As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the ninth As+2.89+ site, As+2.89+ is bonded in a 3-coordinate 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 3-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.89+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.89+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As+2.89+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.89+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two As+2.89+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and two As+2.89+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As+2.89+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two As+2.89+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five 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 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.49 Å. In the third 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 2.83–3.57 Å. In the fourth 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 2.84–3.61 Å. In the fifth 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 2.92–3.63 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.75 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.83 Å. In the second As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) As–S bond lengths. In the third As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.31 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. In the seventh As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.41 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.32 Å) As–S bond lengths. In the tenth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and two As+2.80+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.26 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 2.86–3.62 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 2.81–3.46 Å. 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 2.88–3.57 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.74 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.76 Å. In the second As+2.80+ site, As+2.80+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–3.07 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.02 Å. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.31 Å. In the ninth As+2.80+ site, As+2.80+ 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 tenth As+2.80+ site, As+2.80+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.07 Å. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the nineteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.72 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.50 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.55 Å. In the fifth 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 2.97–3.18 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.65 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.44 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.28–3.00 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.12–2.86 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.42 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.46 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.12–2.99 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.42 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.38 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+ and one As+2.80+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the thirteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two As+2.80+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixteenth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As9Pb5S18 by Materials Project

Pb5As9S18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.85–3.52 Å. In the second 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 2.85–3.41 Å. In the third 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 2.94–3.20 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 2.93–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.88–3.05 Å. There are nine inequivalent As+2.89+ sites. In the first As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.25–2.99 Å. In the second As+2.89+ site, As+2.89+ is bonded to five S2- atoms to form distorted edge-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.27–2.99 Å. In the third As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.40 Å. In the fourth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.43 Å. In the fifth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. In the sixth As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the seventh As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.77 Å. In the eighth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.03 Å. In the ninth As+2.89+ site, As+2.89+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.23–3.05 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As+2.89+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.89+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two As+2.89+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.89+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and three As+2.89+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As+2.89+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the sixteenth S2- site, S2- is bonded to one Pb2+ and four As+2.89+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and three As+2.89+ atoms.

36 MATERIALS SCIENCE↗