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Materials Data on YZn3 by Materials Project

YZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.00–3.45 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Y and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.81 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Y and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.10 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Y and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the thirteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the tenth Zn2+ site, Zn2+ is bonded in a distorted trigonal non-coplanar geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (3.14 Å) Zn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to six Zn2+ atoms. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the twelfth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the thirteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.

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Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the twelfth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
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Materials Data on PrZn11 by Materials Project

PrZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Pr and twelve Zn atoms. There are four shorter (2.80 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Zn2Ge3 by Materials Project

Li8Zn2Ge3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to seven Li, one Zn, and three equivalent Ge atoms. There are a spread of Li–Li bond distances ranging from 2.49–2.84 Å. The Li–Zn bond length is 2.78 Å. All Li–Ge bond lengths are 2.82 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to six Li, two Zn, and four equivalent Ge atoms. There are a spread of Li–Li bond distances ranging from 2.64–3.05 Å. There are one shorter (2.74 Å) and one longer (2.88 Å) Li–Zn bond lengths. There are a spread of Li–Ge bond distances ranging from 2.73–2.91 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to six Li, two Zn, and four equivalent Ge atoms. The Li–Li bond length is 2.95 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Li–Zn bond lengths. There are a spread of Li–Ge bond distances ranging from 2.75–2.88 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to seven Li, one Zn, and three equivalent Ge atoms. The Li–Zn bond length is 2.98 Å. All Li–Ge bond lengths are 2.69 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to seven Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.55 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to seven Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.56 Å. Ge is bonded to ten Li and two Zn atoms to form a mixture of edge and face-sharing GeLi10Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn11 by Materials Project

LaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.30–3.44 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent La and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–3.00 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Zn10Rh)2 by Materials Project

Dy(RhZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.14 Å) and twelve longer (3.17 Å) Dy–Zn bond lengths. Rh is bonded to twelve Zn atoms to form corner-sharing RhZn12 cuboctahedra. There are six shorter (2.57 Å) and six longer (2.83 Å) Rh–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Dy, one Rh, and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Dy and twelve equivalent Zn atoms. In the third Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6ZnGe8 by Materials Project

Cs6ZnGe8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.84–4.02 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.67–3.87 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.78–4.25 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.68–4.17 Å. In the fifth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.78 Å. There are a spread of Cs–Ge bond distances ranging from 3.72–4.00 Å. In the sixth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.77 Å. There are four shorter (3.74 Å) and four longer (3.93 Å) Cs–Ge bond lengths. In the seventh Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.22 Å. In the eighth Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.94–4.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.69–2.73 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three Cs and six Ge atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Ge bond lengths. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Cs and three Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Cs and three Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms.

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DOE OSTI2020

Materials Data on Y(Zn10Ru)2 by Materials Project

Y(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.09 Å) and twelve longer (3.16 Å) Y–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnYZn10Ru cuboctahedra, and faces with six equivalent ZnYZn10Ru cuboctahedra. There are six shorter (2.53 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to one Y, one Ru, and ten Zn atoms to form distorted ZnYZn10Ru cuboctahedra that share corners with fifteen equivalent ZnYZn10Ru cuboctahedra, edges with two equivalent ZnYZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnYZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–3.05 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Zn atoms. In the third Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms.

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Materials Data on LaZn4 by Materials Project

LaZn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.26–3.55 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four equivalent La and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.04 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent La and five Zn atoms. The Zn–Zn bond length is 2.50 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent La and five Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbZn11 by Materials Project

YbZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are eight shorter (3.27 Å) and ten longer (3.42 Å) Yb–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb 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 6-coordinate geometry to two equivalent Yb and twelve Zn atoms. All Zn–Zn bond lengths are 2.80 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZn3 by Materials Project

SmZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.04–3.51 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Sm and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.81 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Sm and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.13 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Sm and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZn3 by Materials Project

PrZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.10–3.60 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Pr and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Pr and five Zn atoms. There are one shorter (2.65 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Pr and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZn3 by Materials Project

ErZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 2.97–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Er and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.74 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Er and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.06 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Er and six Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NdZn3 by Materials Project

NdZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.06–3.55 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Nd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.82 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Nd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.17 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Nd and six Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbZn3 by Materials Project

TbZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.00–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Tb and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.78 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Tb and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.08 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Tb and six Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Fe and nine Zn atoms to form a mixture of face and corner-sharing FeZn9Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Zn bond distances ranging from 2.63–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. All Fe–Fe bond lengths are 2.62 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Fe–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.

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