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DOE OSTI2020

Materials Data on DyAgSn2 by Materials Project

DyAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to four equivalent Ag and eight equivalent Sn atoms to form DyAg4Sn8 cuboctahedra that share corners with twelve equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, faces with six equivalent DyAg4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Dy–Ag bond lengths are 3.28 Å. All Dy–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Dy and eight equivalent Sn atoms to form AgDy4Sn8 cuboctahedra that share corners with twelve equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with six equivalent AgDy4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Dy, four equivalent Ag, and four equivalent Sn atoms to form distorted SnDy4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnDy4Ag4Sn4 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, and faces with ten equivalent SnDy4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2C4SO16 by Materials Project

Na4Sn2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–89°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–89°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–88°. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–84°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–85°. There are a spread of Na–O bond distances ranging from 2.43–2.61 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.54 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.56 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.36–2.63 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the sixth Sn3+ site, Sn3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.60 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAgSn2 by Materials Project

TbAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Ag and eight equivalent Sn atoms to form TbAg4Sn8 cuboctahedra that share corners with twelve equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, faces with six equivalent TbAg4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Tb–Ag bond lengths are 3.29 Å. All Tb–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Tb and eight equivalent Sn atoms to form AgTb4Sn8 cuboctahedra that share corners with twelve equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with sixteen equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with six equivalent AgTb4Sn8 cuboctahedra, and faces with eight equivalent SnTb4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Tb, four equivalent Ag, and four equivalent Sn atoms to form distorted SnTb4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnTb4Ag4Sn4 cuboctahedra, edges with eight equivalent TbAg4Sn8 cuboctahedra, edges with eight equivalent AgTb4Sn8 cuboctahedra, edges with eight equivalent SnTb4Ag4Sn4 cuboctahedra, faces with four equivalent TbAg4Sn8 cuboctahedra, faces with four equivalent AgTb4Sn8 cuboctahedra, and faces with ten equivalent SnTb4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgSn2 by Materials Project

HoAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Ag and eight equivalent Sn atoms to form HoAg4Sn8 cuboctahedra that share corners with twelve equivalent HoAg4Sn8 cuboctahedra, edges with eight equivalent AgHo4Sn8 cuboctahedra, edges with sixteen equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent AgHo4Sn8 cuboctahedra, faces with six equivalent HoAg4Sn8 cuboctahedra, and faces with eight equivalent SnHo4Ag4Sn4 cuboctahedra. All Ho–Ag bond lengths are 3.28 Å. All Ho–Sn bond lengths are 3.20 Å. Ag is bonded to four equivalent Ho and eight equivalent Sn atoms to form AgHo4Sn8 cuboctahedra that share corners with twelve equivalent AgHo4Sn8 cuboctahedra, edges with eight equivalent HoAg4Sn8 cuboctahedra, edges with sixteen equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent HoAg4Sn8 cuboctahedra, faces with six equivalent AgHo4Sn8 cuboctahedra, and faces with eight equivalent SnHo4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.20 Å. Sn is bonded to four equivalent Ho, four equivalent Ag, and four equivalent Sn atoms to form distorted SnHo4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnHo4Ag4Sn4 cuboctahedra, edges with eight equivalent HoAg4Sn8 cuboctahedra, edges with eight equivalent AgHo4Sn8 cuboctahedra, edges with eight equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent HoAg4Sn8 cuboctahedra, faces with four equivalent AgHo4Sn8 cuboctahedra, and faces with ten equivalent SnHo4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn21H14(Cl4O5)4 by Materials Project

Sn21O6Cl16(OH)14 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of twelve hydrochloric acid molecules; three Sn5H6(OCl)6 sheets oriented in the (0, 0, 1) direction; and six Sn8H4O7Cl3 sheets oriented in the (0, 0, 1) direction. In each Sn5H6(OCl)6 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–Cl bond lengths are 2.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each Sn8H4O7Cl3 sheet, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.22 Å) and one longer (2.24 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one H1+ atom. In the third O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuSn by Materials Project

LuCuSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Sn atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Lu–Cu bond lengths. All Lu–Sn bond lengths are 3.08 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Cu, and one Sn atom. All Cu–Cu bond lengths are 2.63 Å. The Cu–Sn bond length is 3.02 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Lu, one Cu, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSnAu by Materials Project

NdAuSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.20–3.37 Å. There are a spread of Nd–Sn bond distances ranging from 3.29–3.89 Å. Au is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Au, and one Sn atom. All Au–Au bond lengths are 2.81 Å. The Au–Sn bond length is 3.30 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd, one Au, and three equivalent Sn atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAgSn by Materials Project

SmAgSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are a spread of Sm–Ag bond distances ranging from 3.23–3.41 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.76 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.83 Å. The Ag–Sn bond length is 3.22 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sm, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAgSn by Materials Project

ErAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.15 Å) and three longer (3.36 Å) Er–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.73 Å) Er–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.82 Å. The Ag–Sn bond length is 3.04 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAgSn by Materials Project

EuAgSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are a spread of Eu–Ag bond distances ranging from 3.36–3.55 Å. There are a spread of Eu–Sn bond distances ranging from 3.40–3.57 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Eu, one Ag, and three equivalent Sn atoms. The Ag–Ag bond length is 2.89 Å. There are two shorter (2.84 Å) and one longer (3.17 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAgSn2 by Materials Project

YAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to four equivalent Ag and eight equivalent Sn atoms to form YAg4Sn8 cuboctahedra that share corners with twelve equivalent YAg4Sn8 cuboctahedra, edges with eight equivalent AgY4Sn8 cuboctahedra, edges with sixteen equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent AgY4Sn8 cuboctahedra, faces with six equivalent YAg4Sn8 cuboctahedra, and faces with eight equivalent SnY4Ag4Sn4 cuboctahedra. All Y–Ag bond lengths are 3.29 Å. All Y–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Y and eight equivalent Sn atoms to form AgY4Sn8 cuboctahedra that share corners with twelve equivalent AgY4Sn8 cuboctahedra, edges with eight equivalent YAg4Sn8 cuboctahedra, edges with sixteen equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent YAg4Sn8 cuboctahedra, faces with six equivalent AgY4Sn8 cuboctahedra, and faces with eight equivalent SnY4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Y, four equivalent Ag, and four equivalent Sn atoms to form distorted SnY4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnY4Ag4Sn4 cuboctahedra, edges with eight equivalent YAg4Sn8 cuboctahedra, edges with eight equivalent AgY4Sn8 cuboctahedra, edges with eight equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent YAg4Sn8 cuboctahedra, faces with four equivalent AgY4Sn8 cuboctahedra, and faces with ten equivalent SnY4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si12SnO40 by Materials Project

Na8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.78 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Sn and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Be2Si6SnO20 by Materials Project

Na4Be2SnSi6O20 is Esseneite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.84 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.04 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the ninth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the eighteenth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAgSn by Materials Project

NdAgSn is Tungsten boride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.43 Å) Nd–Ag bond lengths. There are three shorter (3.28 Å) and three longer (3.77 Å) Nd–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.84 Å. The Ag–Sn bond length is 3.34 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnSn by Materials Project

EuZnSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. There are a spread of Eu–Zn bond distances ranging from 3.25–3.52 Å. There are a spread of Eu–Sn bond distances ranging from 3.32–3.55 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.81 Å) and one longer (3.03 Å) Zn–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInSn4 by Materials Project

NaInSn4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Na is bonded in a distorted q6 geometry to two equivalent In and eight equivalent Sn atoms. Both Na–In bond lengths are 3.08 Å. All Na–Sn bond lengths are 3.21 Å. In is bonded in a 10-coordinate geometry to two equivalent Na and eight equivalent Sn atoms. All In–Sn bond lengths are 3.21 Å. Sn is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent In, and one Sn atom. The Sn–Sn bond length is 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAgSn by Materials Project

TbAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.39 Å) Tb–Ag bond lengths. There are three shorter (3.22 Å) and three longer (3.73 Å) Tb–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.83 Å. The Ag–Sn bond length is 3.10 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2SnPb by Materials Project

In2PbSn crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Sn atoms to form distorted InIn8Sn4 cuboctahedra that share corners with four equivalent InIn8Sn4 cuboctahedra, corners with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent PbIn4Sn4Pb4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) In–In bond lengths. All In–Sn bond lengths are 3.51 Å. In the second In site, In is bonded to eight In and four equivalent Pb atoms to form distorted InIn8Pb4 cuboctahedra that share corners with four equivalent InIn8Pb4 cuboctahedra, corners with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent SnIn4Sn4Pb4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.30 Å. All In–Pb bond lengths are 3.57 Å. Pb is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form PbIn4Sn4Pb4 cuboctahedra that share corners with four equivalent PbIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent PbIn4Sn4Pb4 cuboctahedra. All Pb–Pb bond lengths are 3.30 Å. All Pb–Sn bond lengths are 3.54 Å. Sn is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form SnIn4Sn4Pb4 cuboctahedra that share corners with four equivalent SnIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent SnIn4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗