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DOE OSTI2020

Materials Data on Zn13Fe by Materials Project

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.62–2.79 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.13 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Fe and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.11 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.83 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. The Zn–Zn bond length is 2.62 Å. In the fifth Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Ni(B4Rh9)2 by Materials Project

NiZn10(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 six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third 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 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 2.60–2.88 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 Ni, four equivalent Zn, and two equivalent B atoms. Both Rh–Ni 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 2.14 Å. Ni 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 2.55 Å. Both Zn–B bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 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 one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Zn5Ge6 by Materials Project

Er4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.16 Å) and two longer (3.27 Å) Er–Zn bond lengths. There are a spread of Er–Ge bond distances ranging from 3.02–3.17 Å. In the second Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.88–2.94 Å. In the third Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.93–3.02 Å. In the fourth Er site, Er is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.12 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.12 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er 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 ErGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.74 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.60 Å) Zn–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er, one Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Er and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Sn(B4Rh9)2 by Materials Project

Zn10Sn(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 (2.67 Å) and two longer (2.89 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.23 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 2.61–2.82 Å. Both Rh–B bond lengths are 2.13 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 (2.60 Å) and four longer (2.74 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 four equivalent Zn, two equivalent B, and two equivalent Sn atoms. There are two shorter (2.82 Å) and two longer (2.95 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.16 Å. Both Rh–Sn bond lengths are 2.68 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 10-coordinate geometry to ten Rh atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.59 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. Sn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Zn17 by Materials Project

Tb2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.40 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.14–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with twenty-three ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with twenty ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with twenty-two ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with eighteen ZnTb3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two Tb and ten Zn atoms to form distorted ZnTb2Zn10 cuboctahedra that share corners with twenty-four ZnTb3Zn9 cuboctahedra, edges with five ZnTb2Zn10 cuboctahedra, and faces with twenty-one ZnTb3Zn9 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.73 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the second U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.99 Å. In the second Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are two shorter (2.55 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zn17 by Materials Project

Dy2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.14–3.46 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.09–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Dy and ten Zn atoms to form distorted ZnDy2Zn10 cuboctahedra that share corners with twenty-four ZnDy2Zn10 cuboctahedra, edges with five ZnDy3Zn9 cuboctahedra, and faces with twenty-one ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form ZnDy2Zn10 cuboctahedra that share corners with twenty-two ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with eighteen ZnDy2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Dy and nine Zn atoms to form distorted ZnDy3Zn9 cuboctahedra that share corners with twenty-three ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with twenty ZnDy2Zn10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Dy and thirteen Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Zn4(BO3)4 by Materials Project

Li5Zn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.33 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the third O site, O is bonded in a distorted trigonal bipyramidal geometry to three Li, one Zn, and one B atom. In the fourth O site, O is bonded to two Li, one Zn, and one B atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the sixth O site, O is bonded to one Li, two Zn, and one B atom to form distorted corner-sharing OLiZn2B trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Li, one Zn, and one B atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Zn, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn17 by Materials Project

Ce2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first 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 3.09–3.40 Å. In the second 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 3.16–3.48 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.96 Å. In the second Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with twenty-two ZnCe2Zn10 cuboctahedra, edges with ten ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 2-coordinate geometry to one Ce and thirteen Zn atoms. There are one shorter (2.63 Å) and three longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiZn8 by Materials Project

Zr3TiZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. All Zr–Zr bond lengths are 3.21 Å. There are nine shorter (3.05 Å) and three longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Zn atoms. The Zr–Ti bond length is 3.14 Å. There are a spread of Zr–Zn bond distances ranging from 3.03–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Zn atoms. All Zr–Ti bond lengths are 3.17 Å. There are a spread of Zr–Zn bond distances ranging from 2.99–3.07 Å. Ti is bonded in a 1-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.02 Å) and nine longer (3.05 Å) Ti–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Ti2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the second Zn site, Zn is bonded to five Zr, one Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5TiZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Ti, and six Zn atoms to form ZnZr3Ti3Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr3Ti3Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn(ClO)3 by Materials Project

LiZn(OCl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There are one shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are one shorter (2.39 Å) and one longer (2.65 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to two O and two Cl atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. There are one shorter (2.46 Å) and one longer (2.54 Å) Li–Cl bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. The Li–Cl bond length is 2.52 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.71 Å) Li–Cl bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.37 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.35 Å. In the third Zn site, Zn is bonded to four Cl atoms to form distorted corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.41 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.18–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one O and one Cl atom. The O–Cl bond length is 2.42 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 2.34 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Cl atom. The O–Cl bond length is 1.66 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zn atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to one Li and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn and one O atom. In the ninth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eleventh Cl site, Cl is bonded in a distorted trigonal pyramidal geometry to three Li and one Zn atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Zn17 by Materials Project

Th2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.18–3.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.14–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Th and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form ZnTh2Zn10 cuboctahedra that share corners with twenty-two ZnTh2Zn10 cuboctahedra, edges with ten ZnTh3Zn9 cuboctahedra, and faces with eighteen ZnTh2Zn10 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.76 Å. In the fourth Zn site, Zn is bonded to three Th and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.82–2.88 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.77–2.93 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.96 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.78–3.04 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and eight Zn atoms. There are two shorter (2.81 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, faces with two equivalent ZnMg4Zn8 cuboctahedra, and faces with six MgZn8 cuboctahedra. Both Zn–Zn bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3NbZn8 by Materials Project

Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Zr–Zr bond lengths. There are three shorter (3.05 Å) and nine longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Nb, and twelve Zn atoms. The Zr–Nb bond length is 3.13 Å. There are a spread of Zr–Zn bond distances ranging from 3.04–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Zn atoms. All Zr–Nb bond lengths are 3.18 Å. There are three shorter (2.98 Å) and nine longer (3.05 Å) Zr–Zn bond lengths. Nb is bonded in a 4-coordinate geometry to four Zr and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 3.01–3.05 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Nb2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.62 Å. In the second Zn site, Zn is bonded to five Zr, one Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5NbZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.63 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Nb, and six Zn atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr3Nb3Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3(MoO5)9 by Materials Project

Mo9MnZn3O43O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one Mo9MnZn3O43 framework. In the Mo9MnZn3O43 framework, there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.38 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.29 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.26 Å. Mn is bonded in an octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the second Zn site, Zn is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the third Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two O atoms. In the thirty-fourth O site, O is bonded in a distorted L-shaped geometry to two O atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-eighth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the thirty-ninth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the fortieth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the forty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-third O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.91 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg2Zn10 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.84–2.91 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight MgZn8 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.78–3.03 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eight MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgZn8 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with fourteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–3.01 Å. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with ten MgZn8 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, and faces with ten ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 Å. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, edges with twelve ZnMg2Zn10 cuboctahedra, faces with four MgZn8 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

XANES reflects coordination change and underlying surface disorder of zinc adsorbed to silica

In this work, zinc K -edge X-ray absorption near-edge structure (XANES) spectroscopy of Zn adsorbed to silica and Zn-bearing minerals, salts and solutions was conducted to explore how XANES spectra reflect coordination environment and disorder in the surface to which a metal ion is sorbed. Specifically, XANES spectra for five distinct Zn adsorption complexes (Zn ads ) on quartz and amorphous silica [SiO 2(am) ] are presented from the Zn–water–silica surface system: outer-sphere octahedral Zn ads on quartz, inner-sphere octahedral Zn ads on quartz, inner-sphere tetrahedral Zn ads on quartz, inner-sphere octahedral Zn ads on SiO 2(am) and inner-sphere tetrahedral Zn ads on SiO 2(am) . XANES spectral analysis of these complexes on quartz versus SiO 2(am) reveals that normalized peak absorbance and K -edge energy position generally decrease with increasing surface disorder and decreasing Zn–O coordination. On quartz, the absorption-edge energy of Zn ads ranges from 9663.0 to 9664.1 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On SiO 2(am) , the absorption-edge energy of Zn ads ranges from 9662.3 to 9663.4 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On both silica substrates, octahedral Zn ads presents a single K -edge peak feature, whereas tetrahedral Zn ads presents two absorbance features. The energy space between the two absorbance peak features of the XANES K -edge of tetrahedral Zn ads is 2.4 eV for Zn on quartz and 3.2 eV for Zn on SiO 2(am) . Linear combination fitting of samples with a mixture of Zn ads complex types demonstrates that the XANES spectra of octahedral and tetrahedral Zn ads on silica are distinct enough for quantitative identification. These results suggest caution when deciphering Zn speciation in natural samples via linear combination approaches using a single Zn ads standard to represent sorption on a particular mineral surface. Correlation between XANES spectral features and prior extended X-ray absorption fine structure (EXAFS) derived coordination environments for these Zn ads on silica samples provides insight into Zn speciation in natural systems with XANES compatible Zn concentrations too low for EXAFS analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on SrZnBi2 by Materials Project

SrZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight equivalent SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five equivalent SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the third Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the second Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the third Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. In the fourth Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗