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NASA NTRS2014

Thermoelectric properties of Co(x)Ni(4-x)Sb(12-y)Sn(y) ternary skutterudites

Thermoelectric materials based on the skutterudite crystal structure have demonstrated enhanced performance (ZT greater than 1), along with good thermal stability and favorable mechanical properties. Binary skutterudites, with single and multiple fillers, have been intensively studied in recent years. Compared to binary skutterudites, the ternary systems have received less attention, e.g. Ni4Sb8Sn4. Ternary skutterudites are isoelectronic variants of binary skutterudites; cation substitutions appear to be isostructural to their binary analogues. In general, ternary skutterudites exhibit lower thermal conductivity. Ternary systems of Ni4Bi8Ge4, Ni4Sb8Ge4, and Ni4Sb8Sn4 were investigated using combined solidification and sintering steps. Skutterudite formation was not achieved in the Ni4Bi8Ge4 and Ni4Sb8Ge4 systems; skutterudite formation occurred in Ni4Sb8Sn4 system. P-type material was achieved by Co substitution for Ni. Thermoelectric properties were measured from 298 K to 673 K for Ni4Sb8Sn4, Ni4 Sb7Sn5 and Co2Ni2Sb7Sn5. N-type Ni4Sb8Sn4 exhibit the highest figure of merit of 0.1 at 523 K.

Seebeck Effect↗
DOE OSTI2020

Materials Data on Sb26O53 by Materials Project

Sb26O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sb+4.08+ sites. In the first Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. In the second Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–1.98 Å. In the third Sb+4.08+ site, Sb+4.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the fifth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.26 Å. In the sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.67 Å. In the seventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.23 Å) Sb–O bond lengths. In the eighth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the ninth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the tenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the eleventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.24 Å. In the twelfth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.25 Å. In the fourteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the fifteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.30 Å. In the sixteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventeenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the eighteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the nineteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.27 Å. In the twenty-first Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the twenty-second Sb+4.08+ site, Sb+4.08+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the twenty-third Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. In the twenty-fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the twenty-fifth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. In the twenty-sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.74 Å. There are fifty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb+4.08+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb+4.08+ and one O2- atom. The O–O bond length is 1.46 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.08+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.08+ and one O2- atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb+4.08+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fiftieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the fifty-first O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-second O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Sb23(PbS4)12 by Materials Project

Ag5Sb23(PbS4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.74 Å. In the second Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.79 Å. In the third Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. In the fourth Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.75 Å. In the fifth Ag site, Ag is bonded to six S atoms to form AgS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ag–S bond distances ranging from 2.67–2.98 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.10 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.10 Å. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.05 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.15 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.24 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.15 Å. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.12 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.13 Å. In the ninth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Pb–S bond distances ranging from 2.88–3.13 Å. In the tenth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.89–3.09 Å. In the eleventh Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one AgS6 octahedra, and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.85–3.06 Å. In the twelfth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Pb–S bond distances ranging from 2.87–3.13 Å. There are twenty-three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.59 Å. In the third Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Sb–S bond lengths. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the fifth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.53–2.87 Å. In the sixth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.94 Å. In the seventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.87 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.96 Å. In the ninth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.96 Å. In the tenth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.93 Å. In the twelfth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.97 Å. In the thirteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.57 Å. In the fourteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Sb–S bond lengths. In the fifteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the sixteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.57 Å. In the seventeenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. In the eighteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. In the nineteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.49 Å) and one longer (2.54 Å) Sb–S bond lengths. In the twentieth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the twenty-first Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.70–2.89 Å. In the twenty-second Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.69–2.94 Å. In the twenty-third Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Sb–S bond distances ranging from 2.68–2.94 Å. There are forty-eight inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to one Pb and three Sb atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the third S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fifth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the sixth S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the seventh S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the ninth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the tenth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the eleventh S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the twelfth S site, S is bonded in a 4-coordinate geometry to one Ag, two Pb, and one Sb atom. In the thirteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fourteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fifteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the sixteenth S site, S is bonded in a 5-coordinate geometry to two Ag, two Pb, and one Sb atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the nineteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-first S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-second S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-third S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fourth S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fifth S site, S is bonded in a distorted see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the twenty-sixth S site, S is bonded in a distorted see-saw-like geometry to two Pb and two Sb atoms. In the twenty-seventh S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the thirtieth S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-second S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-third S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-fourth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-sixth S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-seventh S site, S is bonded in a 3-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-eighth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the fortieth S site, S is bonded in a 4-coordi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Sb26 by Materials Project

Mn27Sb26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.84 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.75 Å) and five longer (2.76 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Sb bond distances ranging from 2.64–2.76 Å. In the ninth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.75 Å. In the tenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the eleventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.74 Å) and two longer (2.76 Å) Mn–Sb bond lengths. In the twelfth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.78 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.77 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.77 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.74 Å) and four longer (2.75 Å) Mn–Sb bond lengths. In the twenty-fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.85 Å. In the twenty-fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the twenty-sixth Mn2+ site, Mn2+ is bonded to five Sb+2.08- atoms to form a mixture of corner and face-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mn–Sb bond distances ranging from 2.52–2.73 Å. In the twenty-seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.83 Å. There are twenty-six inequivalent Sb+2.08- sites. In the first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the ninth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the tenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eleventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twelfth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the thirteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventeenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the nineteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twentieth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-second Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-third Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Sb10 by Materials Project

Zn13Sb10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.75–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.85 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.82 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.85 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. In the ninth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.98 Å. In the tenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.78 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.78 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.83 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.81 Å. In the fifteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. In the sixteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.80 Å. In the seventeenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.74–3.06 Å. In the eighteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the nineteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.91 Å. In the twentieth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.65–2.95 Å. In the twenty-first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.87 Å. In the twenty-second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.82 Å. In the twenty-third Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.98 Å. In the twenty-fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.83 Å. In the twenty-fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.83 Å. In the twenty-sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. There are twenty inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the fourth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the fifth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to four Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.89 Å. In the seventh Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the eighth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to four Zn2+ atoms. In the ninth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.87 Å. In the tenth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. In the eleventh Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twelfth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the thirteenth Sb+2.60- site, Sb+2.60- is bonded in a 5-coordinate geometry to four Zn2+ and one Sb+2.60- atom. In the fourteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixteenth Sb+2.60- site, Sb+2.60- is bonded in a 4-coordinate geometry to four Zn2+ atoms. In the seventeenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the eighteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the nineteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twentieth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ga4SnSb10 by Materials Project

La5Ga4SnSb10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.78 Å. In the third Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.77 Å. In the fifth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ga–Sb bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Sb bond lengths. In the seventh Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.81 Å. In the eighth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.87 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Sn–Sb bond lengths. In the second Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Sn–Sb bond lengths are 2.89 Å. There are twenty inequivalent Sb+2.90- sites. In the first Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.11–3.19 Å. In the second Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.20 Å. In the third Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.19 Å. In the fourth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.17 Å. In the fifth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.18 Å. In the sixth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the seventh Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eighth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the ninth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the tenth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eleventh Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the twelfth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the thirteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fourteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fifteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the sixteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the seventeenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the eighteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the nineteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form distorted SbLa4Ga2 pentagonal pyramids that share corners with six SbLa4Ga2 pentagonal pyramids and edges with four SbLa4GaSn pentagonal pyramids. In the twentieth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9In9GeSb22 by Materials Project

K9In9GeSb22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of K–Sb bond distances ranging from 3.52–3.81 Å. In the second K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Sb bond distances ranging from 3.53–3.81 Å. In the third K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.57–3.85 Å. In the fourth K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.56–4.17 Å. In the sixth K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.58–3.86 Å. In the seventh K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.60–3.95 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.58–3.94 Å. There are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are two shorter (2.90 Å) and two longer (2.95 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.95 Å. In the third In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.88–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.91–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.94 Å. In the sixth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.92 Å. In the seventh In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of In–Sb bond distances ranging from 2.87–2.92 Å. In the eighth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the ninth In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of In–Sb bond distances ranging from 2.85–2.91 Å. Ge4+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of Ge–Sb bond distances ranging from 2.70–2.76 Å. There are twenty-two inequivalent Sb+1.82- sites. In the first Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Ge octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.87 Å. In the second Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In3 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In2Ge octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.90 Å. In the third Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.93 Å. In the fourth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, two In3+, and one Sb+1.82- atom. In the eighth Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, one In3+, one Ge4+, and one Sb+1.82- atom. In the ninth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Sb octahedra, a cornercorner with one SbK4In3 pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In2Ge octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In2Ge pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. There are one shorter (2.82 Å) and one longer (2.87 Å) Sb–Sb bond lengths. In the tenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Ge octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In3 octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. The Sb–Sb bond length is 2.87 Å. In the eleventh Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the twelfth Sb+1.82- site, Sb+1.82- is bonded in a 4-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the thirteenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three In3+ atoms to form SbK3In3 octahedra that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two SbKInSb2 trigonal pyramids, edges with two SbK3In2Ge octahedra, an edgeedge with one SbK4In3 pentagonal bipyramid, and an edgeedge with one SbK3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fourteenth Sb+1.82- site, Sb+1.82- is bond

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34(Sb3S2)3 by Materials Project

Li34(Sb3S2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.76 Å) and one longer (2.77 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.49 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the fifteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. The Li–S bond length is 2.54 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.77–2.82 Å. The Li–S bond length is 2.49 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb3S tetrahedra and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.57 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–2.86 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form LiSb2S2 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. Both Li–S bond lengths are 2.49 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.87 Å. The Li–S bond length is 2.53 Å. In the thirty-second Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.55 Å. In the thirty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with twelve LiSb3S tetrahedra and edges with five LiSb2S2 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the thirty-fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. There are nine inequivalent Sb+2.44- sites. In the first Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.44- site, Sb+2.44- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fourth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the ninth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗