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DOE OSTI2020

Materials Data on CeZn11 by Materials Project

CeZn11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. There are twenty-two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.81 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.05 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.05 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.05 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–2.90 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.01 Å. In the tenth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.77–2.90 Å. In the eleventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.95 Å. In the twelfth Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the thirteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.04 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fifteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.68 Å. In the sixteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are one shorter (2.63 Å) and one longer (2.93 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. The Zn–Zn bond length is 2.56 Å. In the eighteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.99 Å. In the nineteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn8Sn11 by Materials Project

Na20Zn8Sn11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one Na, four Zn, and five Sn atoms. The Na–Na bond length is 3.65 Å. There are a spread of Na–Zn bond distances ranging from 3.23–3.38 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.64 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.32 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.49 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to one Na, three Zn, and five Sn atoms. The Na–Na bond length is 3.70 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.51 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to four Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.24–3.48 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to three Zn and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.31–3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.65 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.18–3.30 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.51 Å. In the seventh Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two Sn atoms. The Na–Zn bond length is 2.97 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Na–Sn bond lengths. In the eighth Na site, Na is bonded in a distorted trigonal planar geometry to one Na, one Zn, and two Sn atoms. The Na–Na bond length is 3.40 Å. The Na–Zn bond length is 2.97 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Na–Sn bond lengths. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Na, one Zn, and four Sn atoms. The Na–Na bond length is 3.50 Å. The Na–Zn bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.43 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.46 Å. In the eleventh Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.30–3.50 Å. In the twelfth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.51 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and five Sn atoms. The Na–Na bond length is 3.57 Å. The Na–Zn bond length is 3.44 Å. There are a spread of Na–Sn bond distances ranging from 3.36–3.54 Å. In the fourteenth Na site, Na is bonded in a 5-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.39 Å) and one longer (3.51 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.34–3.42 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. The Na–Na bond length is 3.55 Å. There are one shorter (3.31 Å) and one longer (3.54 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.28–3.40 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.32–3.42 Å. In the seventeenth Na site, Na is bonded in a 5-coordinate geometry to seven Na, three Zn, and four Sn atoms. The Na–Na bond length is 3.80 Å. There are a spread of Na–Zn bond distances ranging from 3.27–3.66 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.43 Å. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.41 Å) and one longer (3.45 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.35–3.40 Å. In the nineteenth Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share a cornercorner with one ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, an edgeedge with one ZnNa5Sn2 octahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.55 Å. In the twentieth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.32–3.54 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.80–2.99 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.87 Å. There are two shorter (2.83 Å) and one longer (2.87 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded to five Na and two Sn atoms to form distorted ZnNa5Sn2 octahedra that share a cornercorner with one SnNa9Zn3 cuboctahedra, corners with seven NaSn4 tetrahedra, and an edgeedge with one NaNaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.73 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.83 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.66–3.09 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.70–2.93 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, four Zn, and two Sn atoms. The Zn–Zn bond length is 2.69 Å. There are one shorter (2.85 Å) and one longer (2.88 Å) Zn–Sn bond lengths. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.00 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the ninth Sn site, Sn is bonded to nine Na and three Zn atoms to form SnNa9Zn3 cuboctahedra that share a cornercorner with one ZnNa5Sn2 octahedra and edges with three equivalent SnNa9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. In the eleventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn6 by Materials Project

ScZn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.93–3.24 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.91–3.19 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.92–3.24 Å. There are seventeen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.76 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.73 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.95 Å. In the sixth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.50–2.84 Å. In the seventh Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.83 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to one Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.37–2.56 Å. In the ninth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.66 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.61 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.04 Å. In the twelfth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. In the thirteenth Zn site, Zn is bonded in a distorted q6 geometry to three Sc and six Zn atoms. The Zn–Zn bond length is 2.58 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sc and ten Zn atoms. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are one shorter (2.67 Å) and two longer (2.99 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Pd3 by Materials Project

Pd3Zn10 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.94 Å. In the second Pd site, Pd is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.64–2.83 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.78 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.81 Å. There are thirteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.87 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. The Zn–Zn bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.10 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.93 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.93 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to four Pd and three Zn atoms. The Zn–Zn bond length is 2.97 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.93 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. The Zn–Zn bond length is 2.57 Å. In the twelfth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and four Zn atoms. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4AlZn43 by Materials Project

Ca4Zn43Al crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Zn and two equivalent Al atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. Both Ca–Al bond lengths are 3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.28–3.43 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.94 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. The Zn–Al bond length is 2.88 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.00 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.00 Å. The Zn–Al bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to nine Zn and one Al atom. The Zn–Zn bond length is 2.79 Å. The Zn–Al bond length is 2.82 Å. In the tenth Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. In the twelfth Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and twelve Zn atoms. Al is bonded in a 12-coordinate geometry to two equivalent Ca and twelve Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn15B6Rh17 by Materials Project

Rh17Zn15B6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.56–2.72 Å. Both Rh–B bond lengths are 2.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.72 Å. Both Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.75 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.23 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.77 Å. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.72 Å. Both Rh–B bond lengths are 2.14 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.81 Å. All Rh–B bond lengths are 2.25 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.75 Å. All Rh–B bond lengths are 2.25 Å. In the ninth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.72 Å. Both Rh–B bond lengths are 2.18 Å. In the tenth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.70 Å. Both Rh–B bond lengths are 2.18 Å. In the eleventh Rh site, Rh is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.63 Å) and four longer (2.64 Å) Rh–Zn bond lengths. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–Zn bond length is 2.56 Å. The Zn–B bond length is 2.66 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Rh and one B atom. The Zn–B bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh, four Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.67–2.89 Å. The Zn–B bond length is 2.70 Å. In the sixth Zn site, Zn is bonded in a 6-coordinate geometry to six Rh, six Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.92 Å. The Zn–B bond length is 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–B bond length is 2.51 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, three Zn, and one B atom. Both Zn–Zn bond lengths are 2.89 Å. The Zn–B bond length is 2.51 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Rh and four equivalent Zn atoms. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Zn11Ge12 by Materials Project

Li13Zn11Ge12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the third Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the sixth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the seventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the eighth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the ninth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. In the tenth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the eleventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.67 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. There are one shorter (2.67 Å) and three longer (2.69 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. All Zn–Ge bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.71 Å) Zn–Ge bond lengths. In the sixth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.70 Å) Zn–Ge bond lengths. In the seventh Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.69 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the eighth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the ninth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the tenth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the eleventh Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. In the seventh Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the eighth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six equivalent GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the ninth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the tenth Ge site, Ge is bonded to six Li and two Zn atoms to form edge-sharing GeLi6Zn2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. There are a spread of Fe–Zn bond distances ranging from 2.59–2.91 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Fe and eleven Zn atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.64–2.96 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.88 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. There are one shorter (2.65 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are five shorter (2.62 Å) and one longer (2.67 Å) Fe–Zn bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. There are one shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.57–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. There are a spread of Fe–Zn bond distances ranging from 2.54–2.85 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.69 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Fe and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.65 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.88 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.98 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the seventh Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.76 Å. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. In the eleventh Zn site, Zn is bonded in a 5-coordinate geometry to three Fe and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn89(Cr2Au5)2 by Materials Project

Zn89(Cr2Au5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded to twelve Zn atoms to form CrZn12 cuboctahedra that share corners with three equivalent CrZn12 cuboctahedra, edges with three equivalent ZnZn10Cr2 cuboctahedra, and faces with three equivalent ZnZn10Cr2 cuboctahedra. There are a spread of Cr–Zn bond distances ranging from 2.51–2.65 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.61–2.92 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.53–3.13 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Au and nine Zn atoms. There are three shorter (2.69 Å) and six longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Au and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.95 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three equivalent Au and four Zn atoms. There are three shorter (2.72 Å) and one longer (3.05 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a distorted tetrahedral geometry to four equivalent Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn atoms. There are three shorter (2.67 Å) and six longer (2.86 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a distorted bent 150 degrees geometry to two Au and five Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the seventh Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Cr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.88 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Au and ten Zn atoms. Both Zn–Zn bond lengths are 2.91 Å. In the tenth Zn site, Zn is bonded to two equivalent Cr and ten Zn atoms to form ZnZn10Cr2 cuboctahedra that share edges with two equivalent CrZn12 cuboctahedra, faces with two equivalent CrZn12 cuboctahedra, and faces with five equivalent ZnZn10Cr2 cuboctahedra. There are two shorter (2.73 Å) and eight longer (2.75 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and five Zn atoms. In the twelfth Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg by Materials Project

AgZn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to four Ag and four Zn atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. There are a spread of Ag–Zn bond distances ranging from 2.68–2.78 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to two equivalent Ag and four Zn atoms. There are one shorter (2.96 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Zn bond distances ranging from 2.65–2.77 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to six Ag and four Zn atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.06 Å. There are a spread of Ag–Zn bond distances ranging from 2.65–2.76 Å. In the fourth Ag site, Ag is bonded in a 8-coordinate geometry to four Ag and nine Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.74–3.21 Å. In the fifth Ag site, Ag is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.71–2.90 Å. In the sixth Ag site, Ag is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.67–2.90 Å. In the seventh Ag site, Ag is bonded in a 6-coordinate geometry to six Ag and seven Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.70–3.18 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to four Ag and nine Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.67–3.07 Å. In the ninth Ag site, Ag is bonded in a 6-coordinate geometry to six Ag and seven Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.68–3.26 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to seven Ag and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eight Ag and three Zn atoms. There are one shorter (2.78 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 11-coordinate geometry to five Ag and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–2.90 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to seven Ag and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.77–2.90 Å. In the fifth Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.70 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of face and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to six Ag and one Zn atom. In the ninth Zn site, Zn is bonded in a 4-coordinate geometry to seven Ag and four Zn atoms. Both Zn–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. In the second U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.10–3.44 Å. In the third U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the fourth U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.11–3.44 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the third Zn site, Zn is bonded to three U and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the fourth Zn site, Zn is bonded to two U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with five ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–3.00 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.88 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. All Zn–Zn bond lengths are 2.73 Å. In the seventh Zn site, Zn is bonded to three U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty ZnU2Zn10 cuboctahedra, edges with seven ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.64 Å. In the eighth Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. The Zn–Zn bond length is 2.73 Å. In the ninth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.66 Å. In the tenth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho13(Mg2Zn27)2 by Materials Project

Ho13(Mg2Zn27)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ho and twelve Zn atoms. All Mg–Ho bond lengths are 3.11 Å. There are six shorter (2.82 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.61–2.71 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.01–3.22 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Mg and fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.29 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.96–3.24 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to two Mg, three Ho, and three Zn atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.55 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.97 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ho, and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, three Ho, and five Zn atoms. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, four Ho, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Zn22 by Materials Project

Pu3Zn22 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.11–3.46 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.43 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.43 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded to two Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with nineteen ZnPu2Zn10 cuboctahedra, edges with two equivalent ZnPu3Zn9 cuboctahedra, and faces with twenty ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.97 Å. In the second Zn site, Zn is bonded to two Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with nineteen ZnPu2Zn10 cuboctahedra, edges with two equivalent ZnPu3Zn9 cuboctahedra, and faces with twenty ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.97 Å. In the third Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.83 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two Pu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.76 Å. In the fifth Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with eighteen ZnPu2Zn10 cuboctahedra, edges with eight ZnPu3Zn9 cuboctahedra, and faces with eighteen ZnPu2Zn10 cuboctahedra. There are four shorter (2.65 Å) and two longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.83 Å. In the seventh Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the eighth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.74 Å. In the ninth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu3Zn9 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.76 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two Pu and nine Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na17(ZnSn2)4 by Materials Project

K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(Zn13Pd3)3 by Materials Project

Al2(Pd3Zn13)3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.62–2.81 Å. In the second Pd site, Pd is bonded to twelve Zn atoms to form face-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.63–2.78 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to nine Zn and two equivalent Al atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.85 Å. Both Pd–Al bond lengths are 2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.80 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Pd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.06 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.75 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and eight Zn atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd and six Zn atoms. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Pd and nine Zn atoms. All Zn–Zn bond lengths are 2.79 Å. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pd and nine Zn atoms. There are three shorter (2.67 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and three Zn atoms. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Pd and nine Zn atoms. Al is bonded in a 3-coordinate geometry to three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Pd by Materials Project

PdZn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.84 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.97 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.66 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.57–2.66 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.88 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five Pd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.86 Å. In the second Zn site, Zn is bonded to six Pd and six Zn atoms to form distorted ZnZn6Pd6 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra, edges with two equivalent ZnZn8Pd4 cuboctahedra, and faces with five ZnZn6Pd6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Pd and eight Zn atoms to form distorted ZnZn8Pd4 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra and faces with seven ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and five Zn atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 6-coordinate geometry to six Pd and four Zn atoms. Both Zn–Zn bond lengths are 2.84 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to six Pd and six Zn atoms. In the tenth Zn site, Zn is bonded to four Pd and eight Zn atoms to form ZnZn8Pd4 cuboctahedra that share corners with four equivalent ZnZn8Pd4 cuboctahedra, edges with four equivalent ZnZn6Pd6 cuboctahedra, and faces with four equivalent ZnZn8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Zn51 by Materials Project

Ca4Zn51 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.57 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.75 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.84 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.96 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two Ca and nine Zn atoms. Both Zn–Zn bond lengths are 2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. In the tenth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4P3O13 by Materials Project

(Zn8P6O25)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Zn8P6O25 framework. In the Zn8P6O25 framework, there are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.90–2.08 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fifth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.04 Å. In the sixth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the seventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the eighth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn, one P, and one O atom. The O–O bond length is 2.09 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗