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DOE OSTI2020

Materials Data on Zn13Fe by Materials Project

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on ErZn5 by Materials Project

ErZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.30 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the third Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form ZnEr4Zn8 cuboctahedra that share corners with fourteen ZnEr4Zn8 cuboctahedra, edges with four equivalent ZnEr3Zn9 cuboctahedra, and faces with fourteen ZnEr4Zn8 cuboctahedra. There are two shorter (2.49 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Er and ten Zn atoms. There are two shorter (2.63 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Er and nine Zn atoms to form distorted ZnEr3Zn9 cuboctahedra that share corners with thirteen ZnEr4Zn8 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with eleven ZnEr4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.98 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Zn13Co by Materials Project

CoZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with two equivalent CoZn12 cuboctahedra and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.53–2.62 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share corners with two equivalent ZnZn10Co2 cuboctahedra and faces with two equivalent CoZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.78 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.89 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and ten Zn atoms. There are one shorter (2.55 Å) and one longer (2.73 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Zn11 by Materials Project

Mg2Zn11 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.93–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.78 Å. In the third Zn site, Zn is bonded in a 7-coordinate geometry to two equivalent Mg and five Zn atoms. There are two shorter (2.54 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and six Zn atoms. All Zn–Zn bond lengths are 2.63 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Zn atoms. There are one shorter (2.71 Å) and four longer (2.79 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on NbZn2 by Materials Project

NbZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.44–2.63 Å. In the second Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.54 Å. In the third Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Mn8Zn14Ga27 by Materials Project

Mn8Zn14Ga27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to three Zn and seven Ga atoms. There are a spread of Mn–Zn bond distances ranging from 2.69–2.78 Å. There are a spread of Mn–Ga bond distances ranging from 2.43–2.50 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to four Zn and six Ga atoms. There are one shorter (2.71 Å) and three longer (2.81 Å) Mn–Zn bond lengths. There are three shorter (2.43 Å) and three longer (2.47 Å) Mn–Ga bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Mn and six equivalent Ga atoms. All Zn–Ga bond lengths are 2.73 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two Mn, five Zn, and four Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.80 Å. There are a spread of Zn–Ga bond distances ranging from 2.72–2.82 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mn, five Zn, and four Ga atoms. All Zn–Zn bond lengths are 2.77 Å. There are a spread of Zn–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.78 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two Mn, one Zn, and five Ga atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two Zn, and five Ga atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Mn, four Zn, and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3Zn22 by Materials Project

Ce3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with fifteen ZnCe2Zn10 cuboctahedra, edges with four ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å. In the second Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCe3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with nineteen ZnCe2Zn10 cuboctahedra, edges with two equivalent ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with eighteen ZnCe2Zn10 cuboctahedra, edges with eight ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and nine Zn atoms. Both Zn–Zn bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TaZn2 by Materials Project

TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on K2Zn4P4O21 by Materials Project

(KZn2(PO5)2)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KZn2(PO5)2 framework. In the KZn2(PO5)2 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.06 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.00 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Zn and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zn, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one K and one Zn atom. In the nineteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the twentieth O site, O is bonded in a water-like geometry to two K atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmZn5 by Materials Project

TmZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.01–3.28 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.59 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form ZnTm4Zn8 cuboctahedra that share corners with fourteen ZnTm4Zn8 cuboctahedra, edges with four equivalent ZnTm3Zn9 cuboctahedra, and faces with fourteen ZnTm4Zn8 cuboctahedra. There are two shorter (2.47 Å) and four longer (2.75 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tm and ten Zn atoms. There are two shorter (2.65 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form distorted ZnTm3Zn9 cuboctahedra that share corners with thirteen ZnTm4Zn8 cuboctahedra, edges with six ZnTm3Zn9 cuboctahedra, and faces with eleven ZnTm4Zn8 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.95 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZn5 by Materials Project

YZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.31 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.84 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form ZnY4Zn8 cuboctahedra that share corners with fourteen ZnY4Zn8 cuboctahedra, edges with four equivalent ZnY3Zn9 cuboctahedra, and faces with fourteen ZnY4Zn8 cuboctahedra. There are two shorter (2.49 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and ten Zn atoms. There are two shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Y and nine Zn atoms to form distorted ZnY3Zn9 cuboctahedra that share corners with thirteen ZnY4Zn8 cuboctahedra, edges with six ZnY3Zn9 cuboctahedra, and faces with eleven ZnY4Zn8 cuboctahedra. There are one shorter (2.87 Å) and two longer (2.97 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on LuZn5 by Materials Project

LuZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.99–3.26 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.58 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form ZnLu4Zn8 cuboctahedra that share corners with fourteen ZnLu4Zn8 cuboctahedra, edges with four equivalent ZnLu3Zn9 cuboctahedra, and faces with fourteen ZnLu4Zn8 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are two shorter (2.66 Å) and four longer (2.72 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with thirteen ZnLu4Zn8 cuboctahedra, edges with six ZnLu3Zn9 cuboctahedra, and faces with eleven ZnLu4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.94 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Zn22 by Materials Project

Sm3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.10–3.67 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.45 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with fifteen ZnSm2Zn10 cuboctahedra, edges with four ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to three Sm and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the third Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with nineteen ZnSm2Zn10 cuboctahedra, edges with two equivalent ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.71 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with eighteen ZnSm2Zn10 cuboctahedra, edges with eight ZnSm3Zn9 cuboctahedra, and faces with eighteen ZnSm2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Zn atoms. Both Zn–Zn bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La3Zn22 by Materials Project

La3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.68 Å. In the second La site, La is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with fifteen ZnLa2Zn10 cuboctahedra, edges with four ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.91 Å. In the second Zn site, Zn is bonded to three La and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the third Zn site, Zn is bonded to two La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with nineteen ZnLa2Zn10 cuboctahedra, edges with two equivalent ZnLa3Zn9 cuboctahedra, and faces with twenty ZnLa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form ZnLa2Zn10 cuboctahedra that share corners with eighteen ZnLa2Zn10 cuboctahedra, edges with eight ZnLa3Zn9 cuboctahedra, and faces with eighteen ZnLa2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent La and nine Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zn11(B4Rh9)2 by Materials Project

Zn11Rh18B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five 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 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third 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 2.60–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.59–2.85 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth 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 2.83 Å. All Rh–B bond lengths are 2.22 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–2.90 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.89 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.93 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnZn12 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Zn bond distances ranging from 2.80–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with five equivalent MgMg2Zn10 cuboctahedra, and faces with fifteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.87 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.74–2.87 Å. In the fourth Zn site, Zn is bonded to one Mg and eleven Zn atoms to form distorted ZnMgZn11 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgMg2Zn10 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Zn22 by Materials Project

Nd3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.67 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.15–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with fifteen ZnNd2Zn10 cuboctahedra, edges with four ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded to three Nd and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with nineteen ZnNd2Zn10 cuboctahedra, edges with two equivalent ZnNd3Zn9 cuboctahedra, and faces with twenty ZnNd2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.68 Å. In the fourth Zn site, Zn is bonded to two equivalent Nd and ten Zn atoms to form ZnNd2Zn10 cuboctahedra that share corners with eighteen ZnNd2Zn10 cuboctahedra, edges with eight ZnNd3Zn9 cuboctahedra, and faces with eighteen ZnNd2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Nd and nine Zn atoms. Both Zn–Zn bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗