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DOE OSTI2020

Materials Data on CsZn8 by Materials Project

CsZn8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to two equivalent Cs and fifteen Zn atoms. Both Cs–Cs bond lengths are 3.43 Å. There are a spread of Cs–Zn bond distances ranging from 3.38–4.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Zn atoms. There are four shorter (2.69 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to four equivalent Cs and six Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are four shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are one shorter (2.52 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. The Zn–Zn bond length is 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2BIr2 by Materials Project

Ir2Zn2B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.61–2.78 Å. Both Ir–B bond lengths are 2.16 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.70 Å) and four longer (2.98 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.71 Å. All Ir–B bond lengths are 2.23 Å. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Ir–Zn bond lengths. All Ir–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ir, five Zn, and one B atom to form a mixture of distorted face and corner-sharing ZnZn5BIr6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. The Zn–B bond length is 2.68 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ir, seven Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.75–2.95 Å. The Zn–B bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to eight Ir, four Zn, and two equivalent B atoms. Both Zn–Zn bond lengths are 2.84 Å. Both Zn–B bond lengths are 2.80 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Ir and six Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and two Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Mg12Zn61 by Materials Project

Mg12Ho8Zn61 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to one Mg, two equivalent Ho, and twelve Zn atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–Ho bond lengths are 3.37 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.29 Å. Ho is bonded in a 12-coordinate geometry to three equivalent Mg, one Ho, and twelve Zn atoms. The Ho–Ho bond length is 3.09 Å. There are a spread of Ho–Zn bond distances ranging from 2.94–3.19 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.80 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the third Zn site, Zn is bonded to two equivalent Mg, two equivalent Ho, and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnHo2Mg2Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. In the fifth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnMg4Zn8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Zn17 by Materials Project

Yb3Zn17 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.00–3.29 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Yb and six Zn atoms. There are three shorter (2.68 Å) and three longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Yb and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.76 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Yb and six Zn atoms. There are one shorter (2.60 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Yb and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.02 Å. In the fifth Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form a mixture of edge and face-sharing ZnYb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.72 Å. In the sixth Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form distorted ZnYb2Zn10 cuboctahedra that share corners with four equivalent ZnYb2Zn10 cuboctahedra, an edgeedge with one ZnYb2Zn10 cuboctahedra, and faces with six equivalent ZnYb3Zn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZn11 by Materials Project

ThZn11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.24–3.37 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to one Th and eleven Zn atoms to form a mixture of face, edge, and corner-sharing ZnThZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Th and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.95 Å. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form ZnTh4Zn8 cuboctahedra that share corners with four equivalent ZnTh4Zn8 cuboctahedra, edges with two equivalent ZnTh4Zn8 cuboctahedra, and faces with ten ZnThZn11 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Th and eight Zn atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a hexagonal planar geometry to six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9(As3O14)2 by Materials Project

Zn9(As3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.24 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.91–2.05 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the thirteenth O site, O is bonded in a water-like geometry to two Zn atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Cr(B4Rh9)2 by Materials Project

CrZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–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 (2.84 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 2.84 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 2.62–2.88 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 2.61–2.77 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 Cr, 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 2.20 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 2.63 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh, two equivalent Zn, and one B atom. Both Zn–Zn bond lengths are 2.87 Å. 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 2.66 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 Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Zn5Fe3O14 by Materials Project

Ba2Ca2Fe3Zn5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.99 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.93 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.32 Å. In the third Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.96 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.35 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Fe, and two Zn atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Zn atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, one Fe, and one Zn atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, two equivalent Fe, and one Zn atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ba, two equivalent Ca, and one Fe atom. In the seventh O site, O is bonded to two Ba, one Ca, and one Zn atom to form distorted edge-sharing OBa2CaZn tetrahedra. In the eighth O site, O is bonded to two Ba, one Fe, and one Zn atom to form distorted edge-sharing OBa2ZnFe tetrahedra. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to one Ba, one Ca, one Fe, and two Zn atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to one Ba, one Ca, and two Zn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, two Fe, and one Zn atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Rh by Materials Project

RhZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh is bonded to twelve Zn atoms to form corner-sharing RhZn12 cuboctahedra. There are a spread of Rh–Zn bond distances ranging from 2.58–2.69 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.79 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.84 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.85 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and ten Zn atoms. The Zn–Zn bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. The Zn–Zn bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗