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DOE OSTI2020

Materials Data on Zn10Si(B4Rh9)2 by Materials Project

Zn10Si(Rh9B4)2 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 four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second 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 2.21 Å. 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 2.60–2.84 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Si atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 Å. Both Rh–Si bond lengths are 2.51 Å. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Ge(B4Rh9)2 by Materials Project

Zn10Ge(Rh9B4)2 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 four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.83 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second 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 2.21 Å. 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 2.60–2.84 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Ge atoms. There are two shorter (2.82 Å) and two longer (2.88 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.17 Å. Both Rh–Ge bond lengths are 2.55 Å. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.69 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn10(B4Rh9)2 by Materials Project

TiZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ti–Rh bond lengths are 2.59 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second 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. 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 2.61–2.87 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 2.60–2.77 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Ti, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 Å. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn10(B4Rh9)2 by Materials Project

MnZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.60 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.84 Å. All Rh–B bond lengths are 2.22 Å. 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 2.61–2.89 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 two shorter (2.59 Å) and four longer (2.75 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Mn, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.78 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. There are four inequivalent Zn sites. In the first 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 2.55 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.68 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Au5 by Materials Project

Au5Zn3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are eight inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.71–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.74–2.89 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.82–2.92 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.90 Å. In the sixth Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.93 Å) Au–Zn bond lengths. In the seventh Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.91 Å) Au–Zn bond lengths. In the eighth Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.66–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Au atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Au atoms. In the fifth Zn site, Zn is bonded to eight Au atoms to form distorted corner-sharing ZnAu8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn13 by Materials Project

MnZn13 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to twelve Zn atoms to form MnZn12 cuboctahedra that share corners with two equivalent MnZn12 cuboctahedra and faces with two equivalent ZnMn2Zn10 cuboctahedra. There are a spread of Mn–Zn bond distances ranging from 2.59–2.63 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.87 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Mn and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the third Zn site, Zn is bonded to two equivalent Mn and ten Zn atoms to form distorted ZnMn2Zn10 cuboctahedra that share corners with two equivalent ZnMn2Zn10 cuboctahedra and faces with two equivalent MnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Zn5Ge6 by Materials Project

Lu4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are three shorter (3.01 Å) and two longer (3.09 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 3.00–3.12 Å. In the second Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.89–3.01 Å. In the third Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.85–2.90 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.12 Å) and two longer (3.24 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.97–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.56 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.73 Å. In the fourth Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two LuGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four LuGe6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–Ge bond distances ranging from 2.53–2.65 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.74 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu, one Zn, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Lu and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn36Ga5Ni8 by Materials Project

Ni8Zn36Ga5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Zn and three equivalent Ga atoms to form face-sharing NiZn9Ga3 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.70 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Zn and one Ga atom. There are three shorter (2.51 Å) and six longer (2.53 Å) Ni–Zn bond lengths. The Ni–Ga bond length is 2.69 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni, eight Zn, and one Ga atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.02 Å. The Zn–Ga bond length is 2.77 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to two equivalent Ni, nine Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.46–3.10 Å. Both Zn–Ga bond lengths are 2.62 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two Ni, four Zn, and one Ga atom. The Zn–Ga bond length is 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ni and six equivalent Zn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ni and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Sb10 by Materials Project

Zn13Sb10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.75–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.85 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.82 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.85 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. In the ninth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.98 Å. In the tenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.78 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.78 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.83 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.81 Å. In the fifteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. In the sixteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.80 Å. In the seventeenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.74–3.06 Å. In the eighteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the nineteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.91 Å. In the twentieth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.65–2.95 Å. In the twenty-first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.87 Å. In the twenty-second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.82 Å. In the twenty-third Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.98 Å. In the twenty-fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.83 Å. In the twenty-fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.83 Å. In the twenty-sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. There are twenty inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the fourth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the fifth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to four Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.89 Å. In the seventh Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the eighth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to four Zn2+ atoms. In the ninth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.87 Å. In the tenth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. In the eleventh Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twelfth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the thirteenth Sb+2.60- site, Sb+2.60- is bonded in a 5-coordinate geometry to four Zn2+ and one Sb+2.60- atom. In the fourteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixteenth Sb+2.60- site, Sb+2.60- is bonded in a 4-coordinate geometry to four Zn2+ atoms. In the seventeenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the eighteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the nineteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twentieth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Zn18Ni)2 by Materials Project

Ca21Ni2Zn36 is Hexagonal Laves-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a hexagonal planar geometry to six equivalent Zn atoms. All Ca–Zn bond lengths are 3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.22–3.37 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.25 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. All Ca–Zn bond lengths are 3.15 Å. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent ZnCa5Zn6Ni cuboctahedra and faces with twelve ZnCa5Zn6Ni cuboctahedra. There are six shorter (2.55 Å) and six longer (2.65 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to seven Ca and three Zn atoms. There are one shorter (2.72 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form ZnCa5Zn6Ni cuboctahedra that share corners with seven ZnCa5Zn6Ni cuboctahedra, edges with three equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with thirteen ZnCa5Zn6Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.77 Å. In the third Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form distorted ZnCa5Zn6Ni cuboctahedra that share a cornercorner with one NiZn12 cuboctahedra, corners with five ZnCa5Zn6Ni cuboctahedra, edges with two equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with eighteen ZnCa5Zn6Ni cuboctahedra. There are one shorter (2.57 Å) and two longer (2.78 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe(B4Rh9)2 by Materials Project

FeZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.56 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.60–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are two shorter (2.59 Å) and four longer (2.74 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Fe, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 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 four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the second 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 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 2.54 Å. Both Zn–B bond lengths are 2.62 Å. 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 EuZn13 by Materials Project

EuZn13 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twenty-four Zn atoms. All Eu–Zn bond lengths are 3.54 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.98 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.98 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.98 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. The Zn–Zn bond length is 2.63 Å. In the fifth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZn10(B4Rh9)2 by Materials Project

VZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All V–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Rh–Zn bond lengths. All Rh–B bond lengths are 2.21 Å. In the second 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 2.21 Å. 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 2.61–2.87 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 2.61–2.77 Å. Both Rh–B bond lengths are 2.10 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent V, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh atoms. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Cu(B4Rh9)2 by Materials Project

CuZn10(Rh9B4)2 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 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 (2.26 Å) Rh–B bond lengths. In the second 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. 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 2.60–2.89 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 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Cu, four equivalent Zn, and two equivalent B atoms. Both Rh–Cu bond lengths are 2.58 Å. There are two shorter (2.77 Å) and two longer (2.85 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Zn5Ge6 by Materials Project

Y4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.17 Å) and two longer (3.26 Å) Y–Zn bond lengths. There are a spread of Y–Ge bond distances ranging from 3.04–3.18 Å. In the second Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.89–2.97 Å. In the third Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.95–3.03 Å. In the fourth Y site, Y is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Y–Zn bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two YGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four YGe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.67 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.63 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y, one Zn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Y and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Co(B4Rh9)2 by Materials Project

CoZn10(Rh9B4)2 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 four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.84 Å. All Rh–B bond lengths are 2.22 Å. 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 2.61–2.88 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 2.59–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Co, four equivalent Zn, and two equivalent B atoms. Both Rh–Co bond lengths are 2.58 Å. There are two shorter (2.78 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlZn10(B4Rh9)2 by Materials Project

Zn10Al(Rh9B4)2 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 four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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. 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 2.60–2.86 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent Al, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–Al bond lengths are 2.56 Å. Both Rh–B bond lengths are 2.15 Å. There are four inequivalent Zn sites. In the first 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 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second 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 third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. Al 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 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Zn5Ge6 by Materials Project

Dy4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.10 Å) and two longer (3.24 Å) Dy–Zn bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.00–3.18 Å. In the second Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.89–2.98 Å. In the third Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.04 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to five Zn and seven Ge atoms. There are a spread of Dy–Zn bond distances ranging from 3.00–3.12 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.56–2.73 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.72 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.72 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy, one Zn, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Dy and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Dy and four Zn atoms.

36 MATERIALS SCIENCE↗