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DOE OSTI2020

Materials Data on Zn17Co3 by Materials Project

Co3Zn17 is beta Plutonium-derived structured and crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.74 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Co and eight Zn atoms. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Zn bond distances ranging from 2.50–2.63 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and seven 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 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.07 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.86 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.84 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.71 Å. In the sixth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four equivalent CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to three Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.04 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. The Zn–Zn bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Co and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg19Al4Zn15 by Materials Project

Mg19Zn15Al4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Mg, six Zn, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.91–3.25 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.29 Å. The Mg–Al bond length is 3.05 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and five Zn atoms. There are one shorter (3.00 Å) and one longer (3.41 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.84–2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Zn, and four equivalent Al atoms. There are two shorter (3.04 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.98–3.14 Å. All Mg–Al bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Zn, and two equivalent Al atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.79–3.15 Å. There are one shorter (2.97 Å) and one longer (3.00 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Zn, and four equivalent Al atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Zn bond distances ranging from 3.12–3.22 Å. There are two shorter (3.01 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, five Zn, and two equivalent Al atoms. There are a spread of Mg–Zn bond distances ranging from 2.69–2.97 Å. Both Mg–Al bond lengths are 3.02 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, five Zn, and two equivalent Al atoms. The Mg–Mg bond length is 3.06 Å. There are two shorter (2.92 Å) and three longer (2.99 Å) Mg–Zn bond lengths. Both Mg–Al bond lengths are 3.01 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.86–3.10 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to seven Mg, four Zn, and one Al atom to form distorted ZnMg7AlZn4 cuboctahedra that share corners with two equivalent ZnMg7AlZn4 cuboctahedra, corners with three equivalent AlMg8AlZn3 cuboctahedra, an edgeedge with one ZnMg7AlZn4 cuboctahedra, faces with four equivalent AlMg8AlZn3 cuboctahedra, and faces with five ZnMg7AlZn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.72 Å. The Zn–Al bond length is 2.62 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to seven Mg, one Zn, and two equivalent Al atoms. The Zn–Zn bond length is 2.58 Å. Both Zn–Al bond lengths are 2.69 Å. In the third Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form ZnMg8Zn4 cuboctahedra that share faces with four equivalent AlMg8AlZn3 cuboctahedra and faces with six ZnMg7AlZn4 cuboctahedra. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg, three Zn, and one Al atom. There are one shorter (2.71 Å) and one longer (2.79 Å) Zn–Zn bond lengths. The Zn–Al bond length is 2.64 Å. In the fifth Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share edges with four equivalent AlMg8AlZn3 cuboctahedra, faces with four equivalent AlMg8AlZn3 cuboctahedra, and faces with six ZnMg7AlZn4 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. Al is bonded to eight Mg, three Zn, and one Al atom to form distorted AlMg8AlZn3 cuboctahedra that share corners with three equivalent ZnMg7AlZn4 cuboctahedra, corners with three equivalent AlMg8AlZn3 cuboctahedra, edges with two equivalent ZnMg7Zn5 cuboctahedra, edges with three equivalent AlMg8AlZn3 cuboctahedra, a faceface with one AlMg8AlZn3 cuboctahedra, and faces with seven ZnMg7AlZn4 cuboctahedra. The Al–Al bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and thirteen Zn atoms. All Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–Zn bond distances ranging from 2.97–3.32 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and fourteen Zn atoms. The Mg–Mg bond length is 3.30 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.27 Å. There are nine 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 edges with six ZnMg4Zn8 cuboctahedra and faces with six ZnMg5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–3.02 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.86–3.09 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Mg and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.08 Å. In the fourth Zn site, Zn is bonded to five Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with five ZnMg5Zn7 cuboctahedra, edges with four equivalent ZnMg5Zn7 cuboctahedra, and faces with six ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.71 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.70 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.68 Å. In the seventh Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with two equivalent ZnMg5Zn7 cuboctahedra, edges with six equivalent ZnMg3Zn9 cuboctahedra, and faces with five ZnMg2Zn10 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the eighth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form ZnMg4Zn8 cuboctahedra that share corners with four equivalent ZnMg5Zn7 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, and faces with four ZnMg5Zn7 cuboctahedra. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to one Mg and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Cu5 by Materials Project

Ce2Cu5Zn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (3.07 Å) and three longer (3.12 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five Ce, six Cu, and one Zn atom to form distorted CuCe5ZnCu6 cuboctahedra that share corners with eight ZnCe4Zn4Cu4 cuboctahedra, corners with nine equivalent CuCe5ZnCu6 cuboctahedra, edges with four equivalent CuCe5ZnCu6 cuboctahedra, edges with four ZnCe4Zn4Cu4 cuboctahedra, faces with four ZnCe4Zn4Cu4 cuboctahedra, and faces with ten equivalent CuCe5ZnCu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.62 Å. The Cu–Zn bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.59 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded to six equivalent Ce and six equivalent Cu atoms to form ZnCe6Cu6 cuboctahedra that share corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with six equivalent ZnCe6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe5ZnCu6 cuboctahedra. In the third Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. All Zn–Zn bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. In the sixth Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Zn–Cu bond lengths. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe3 by Materials Project

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn7Sn12 by Materials Project

Na20Zn7Sn12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–84°. There are a spread of Na–Sn bond distances ranging from 3.34–3.57 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Na, four Zn, and five Sn atoms. There are a spread of Na–Na bond distances ranging from 3.54–3.91 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.22–3.66 Å. In the third Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.34 Å) and one longer (3.56 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.28 Å) and one longer (3.47 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.37–3.44 Å. In the sixth Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two equivalent Sn atoms. The Na–Zn bond length is 2.98 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Na–Sn bond lengths. In the seventh Na site, Na is bonded in a 2-coordinate geometry to one Na, three Zn, and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.33–3.36 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.68 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na, three Zn, and five Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.40 Å. There are a spread of Na–Sn bond distances ranging from 3.23–3.52 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.28 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.45 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and five Sn atoms. The Na–Zn bond length is 3.48 Å. There are a spread of Na–Sn bond distances ranging from 3.39–3.59 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. The Zn–Zn bond length is 2.84 Å. There are a spread of Zn–Sn bond distances ranging from 2.67–3.12 Å. In the second 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 2.79 Å. There are a spread of Zn–Sn bond distances ranging from 2.81–3.01 Å. In the third 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 2.75 Å. There are a spread of Zn–Sn bond distances ranging from 2.85–2.92 Å. In the fourth Zn site, Zn is bonded to four Na and two equivalent Sn atoms to form distorted ZnNa4Sn2 octahedra that share corners with eight NaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.60 Å. There are six inequivalent Sn sites. In the first 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 2.97–3.03 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Mg13Zn30 by Materials Project

Sm3Mg13Zn30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, two equivalent Sm, and nine Zn atoms. Both Mg–Sm bond lengths are 3.42 Å. There are a spread of Mg–Zn bond distances ranging from 2.70–2.97 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Zn atoms. There are six shorter (2.85 Å) and two longer (3.03 Å) Mg–Zn bond lengths. Sm is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.01–3.45 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Mg, one Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.64 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to three Mg, two equivalent Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.96 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share edges with six equivalent ZnSm2Mg4Zn6 cuboctahedra and faces with twenty ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.67 Å. In the fourth Zn site, Zn is bonded to six Mg, one Sm, and five Zn atoms to form distorted ZnSmMg6Zn5 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with eleven ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.64 Å. In the fifth Zn site, Zn is bonded to four Mg, two equivalent Sm, and six Zn atoms to form distorted ZnSm2Mg4Zn6 cuboctahedra that share corners with eight ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with nine ZnSmMg6Zn5 cuboctahedra. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to four Mg, three equivalent Sm, and four Zn atoms. The Zn–Zn bond length is 2.61 Å. In the seventh Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with four equivalent ZnSmMg6Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. Both Zn–Zn bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.14–3.16 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are three shorter (3.14 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.13–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. The Mg–Mg bond length is 3.15 Å. All Mg–Zn bond lengths are 2.73 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are seven shorter (3.14 Å) and two longer (3.15 Å) Mg–Zn bond lengths. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. In the third Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.78 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn22Ni3 by Materials Project

Ni3Zn22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to eleven Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.50–2.64 Å. In the second Ni site, Ni is bonded in a cuboctahedral geometry to twelve Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.72 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.76 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–3.00 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Ni and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Zn17 by Materials Project

Pu2Zn17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.46 Å. In the second 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 3.09–3.42 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Pu and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–3.04 Å. In the second Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnPu2Zn10 cuboctahedra. There are two shorter (2.62 Å) and six longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form ZnPu2Zn10 cuboctahedra that share corners with eighteen ZnPu2Zn10 cuboctahedra, edges with six ZnPu3Zn9 cuboctahedra, and faces with fourteen ZnPu2Zn10 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.76 Å. In the sixth Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu2Zn10 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.75 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu3Zn9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.54 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnPu3Zn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn11SbRu3 by Materials Project

Ru3Zn11Sb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to ten Zn and one Sb atom. There are a spread of Ru–Zn bond distances ranging from 2.48–2.82 Å. The Ru–Sb bond length is 2.70 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight Zn and two equivalent Sb atoms. There are a spread of Ru–Zn bond distances ranging from 2.56–2.76 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Ru–Sb bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ru, one Zn, and two equivalent Sb atoms. The Zn–Zn bond length is 2.96 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.70 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Ru, four Zn, and one Sb atom. There are a spread of Zn–Zn bond distances ranging from 2.62–2.94 Å. The Zn–Sb bond length is 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ru, four Zn, and one Sb atom. There are two shorter (2.60 Å) and one longer (2.97 Å) Zn–Zn bond lengths. The Zn–Sb bond length is 2.99 Å. In the fifth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four equivalent Zn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Ru and eight Zn atoms. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to four Ru, six Zn, and one Sb atom. The Zn–Sb bond length is 2.89 Å. Sb is bonded in a 9-coordinate geometry to four Ru and nine Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn16 by Materials Project

TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.78–2.97 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.08 Å. In the second Zn site, Zn is bonded to two equivalent Ti and ten Zn atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent ZnTi2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Ti and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Ti and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.17 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.87 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ti and eleven Zn atoms. There are one shorter (2.55 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnTi2Zn10 cuboctahedra. The Zn–Zn bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Zn5Ge6 by Materials Project

Tb4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Zn and six Ge atoms. Both Tb–Zn bond lengths are 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.11 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Zn and eight Ge atoms. There are a spread of Tb–Zn bond distances ranging from 2.97–3.12 Å. There are a spread of Tb–Ge bond distances ranging from 3.02–3.54 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to one Zn and six Ge atoms. The Tb–Zn bond length is 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.91–3.04 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Zn and eight Ge atoms. There are one shorter (2.97 Å) and two longer (3.05 Å) Tb–Zn bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.98–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Tb, two Zn, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.76 Å) Zn–Zn bond lengths. There are a spread of Zn–Ge bond distances ranging from 2.45–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Zn and four Ge atoms. The Zn–Zn bond length is 2.65 Å. There are a spread of Zn–Ge bond distances ranging from 2.57–2.76 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.68 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.70 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Tb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.48–2.82 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Tb and four Zn atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to six Tb, one Zn, and one Ge atom. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Tb and six Zn atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Tb and five Zn atoms. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Tb and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZn16 by Materials Project

ZrZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.84–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Zr and eight Zn atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form ZnZr2Zn10 cuboctahedra that share corners with two equivalent ZnZr2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Zr and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Zr and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.90 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and eleven Zn atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnZr2Zn10 cuboctahedra. The Zn–Zn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZn16 by Materials Project

HfZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Hf–Zn bond distances ranging from 2.83–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–3.13 Å. In the second Zn site, Zn is bonded to two equivalent Hf and ten Zn atoms to form ZnHf2Zn10 cuboctahedra that share corners with two equivalent ZnHf2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Hf and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.12 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnHf2Zn10 cuboctahedra. The Zn–Zn bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn22 by Materials Project

Ti3Zn22 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.79–3.25 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to sixteen Zn atoms. There are a spread of Ti–Zn bond distances ranging from 2.86–3.11 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.12 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ti and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.71 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.78 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.43–2.83 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two Ti and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.96 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to two Ti and nine Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ti and nine Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg21Zn25 by Materials Project

Mg21Zn25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. There are two shorter (2.90 Å) and two longer (2.93 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.39 Å. There are a spread of Mg–Zn bond distances ranging from 2.93–3.25 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.14 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and seven Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.92–3.00 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.69 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. In the fifth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form ZnMg8Zn4 cuboctahedra that share corners with eight ZnMg7Zn5 cuboctahedra, edges with two equivalent ZnMg8Zn4 cuboctahedra, and faces with fourteen ZnMg7Zn5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbZn16 by Materials Project

NbZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to fifteen Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.77–2.98 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.12 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.86 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to one Nb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.09 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to two equivalent Nb and ten Zn atoms to form ZnNb2Zn10 cuboctahedra that share corners with two equivalent ZnNb2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. In the seventh Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and ten Zn atoms.

36 MATERIALS SCIENCE↗