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DOE OSTI2020

Materials Data on MgZn3 by Materials Project

MgZn3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Mg–Mg bond lengths are 2.98 Å. All Mg–Zn bond lengths are 2.86 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MgMg6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.98 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form distorted MgMg3Zn9 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with four equivalent MgMg3Zn9 cuboctahedra, edges with five equivalent ZnMg5Zn7 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg5Zn7 cuboctahedra. There are one shorter (2.91 Å) and two longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.84–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with five equivalent MgMg3Zn9 cuboctahedra, edges with six equivalent ZnMg5Zn7 cuboctahedra, faces with five equivalent ZnMg5Zn7 cuboctahedra, and faces with eight equivalent MgMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbZn13 by Materials Project

YbZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Yb–Zn bond lengths are 3.54 Å. There are two 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 2.65 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two U2Zn5 clusters and sixteen zinc molecules. In each U2Zn5 cluster, U is bonded in a bent 150 degrees geometry to two Zn atoms. There are one shorter (2.90 Å) and one longer (3.16 Å) U–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to two equivalent U atoms. In the second Zn site, Zn is bonded in a single-bond geometry to one Zn atom. The Zn–Zn bond length is 2.86 Å. In the third Zn site, Zn is bonded in a distorted bent 120 degrees geometry to one U and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Fe3As3O26 by Materials Project

(Fe3Zn2As3O17)2(O2)9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of six oxygen molecules, two trioxidane molecules, and one Fe3Zn2As3O17 framework. In the Fe3Zn2As3O17 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is three shorter (1.72 Å) and one longer (1.75 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Fe and one Zn atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb3XeF23 by Materials Project

XeF5ZnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one ZnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the ZnSb3F18 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Zn–F bond distances ranging from 2.05–2.09 Å. In the second Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are two shorter (2.07 Å) and four longer (2.08 Å) Zn–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2O3F by Materials Project

Zn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O and two equivalent F atoms to form ZnO4F2 octahedra that share corners with four equivalent ZnO5F octahedra and edges with four ZnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. Both Zn–F bond lengths are 2.11 Å. In the second Zn site, Zn is bonded to five O and one F atom to form a mixture of corner and edge-sharing ZnO5F octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. The Zn–F bond length is 2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal planar geometry to three Zn atoms. F is bonded in a distorted trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve equivalent ZnMg2Zn10 cuboctahedra, and faces with twenty ZnMg2Zn10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.96 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen equivalent ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn12 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.99 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Sn2H3 by Materials Project

Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Zn atoms. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids. In the second H site, H is bonded in a distorted trigonal planar geometry to three equivalent Ce atoms. In the third H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn13 by Materials Project

LaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All La–Zn bond lengths are 3.55 Å. There are two 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 12-coordinate geometry to two equivalent La and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SO6 by Materials Project

Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn2Ru2C4(ClO12)2 by Materials Project

KRu2Zn2C4(O11Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one KRu2Zn2C4(O11Cl)2 framework. In the KRu2Zn2C4(O11Cl)2 framework, K is bonded in a 9-coordinate geometry to six O and three Cl atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. All Ru–O bond lengths are 1.99 Å. The Ru–Cl bond length is 2.40 Å. In the second Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. There is two shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. The Ru–Cl bond length is 2.39 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.19 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ru, and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Ru atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Zn atoms to form MnMn6Zn6 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve equivalent ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Zn bond lengths are 2.64 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MnMn6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2V4Zn5O20 by Materials Project

K2V4Zn5O20 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.32 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (1.92 Å) and four longer (2.23 Å) Zn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zn atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a linear geometry to one K and two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two Zn atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one V, and two equivalent Zn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one V, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3 by Materials Project

MgZn3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with four equivalent ZnMg4Zn8 cuboctahedra, corners with fourteen equivalent MgMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgMg2Zn10 cuboctahedra, corners with fourteen equivalent ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.86–2.92 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg2Zn10 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.92 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solvent-Driven Transformation of Zn/Cd 2+ -Deoxycholate Assemblies

Deoxycholic acid (DOC) is a unique, biologically derived surfactant with facial amphiphilicity that has been exploited, albeit minimally, in supramolecular assembly of materials. Here, we present the synthesis and structural characterization of three hybrid metal (Zn 2+ and Cd 2+ )-DOC compounds. Analysis by single-crystal Xray diffraction reveals the many interactions that are possible between these facial surfactants and the influence of solvent molecules that drive the assembly of materials. These structures are the first metal- DOC complexes besides those obtained from alkali and alkaline earth metals. We isolated polymeric chains of both Cd and Zn (Zn poly -DOC and Cd poly -DOC) from water. Major interactions between DOC molecules in these phases are hydrophobic in nature. Cd poly -DOC exhibits unique P1 symmetry, with complete interdigitation of the amphiphiles between neighboring polymeric chains. Zn 4 -DOC, obtained from methanol dissolution of Zn poly -DOC, features the OZn 4 tetrahedron, widely known in basic zinc acetate and MOF-5 (metal organic framework). We document a solvent-driven, roomtemperature transition between Zn poly -DOC and Zn 4 -DOC (in both directions) by scanning and transmission electron microscopies in addition to small-angle X-ray scattering, powder X-ray diffraction, and infrared spectroscopy. These studies show the methanoldriven transition of Zn poly -DOC to Zn 4 -DOC occurs via an intermediate with no long-range order of the Zn 4 clusters, indicating the strongest interactions driving assembly are intramolecular. On the contrary, water-driven solid-to-solid transformation from Zn 4 -DOC to Zn poly -DOC exhibits crystal-to-crystal transformation. Zn poly -DOC is robust, easy to synthesize, and comprised of biologically benign components, so we demonstrate dye absorption as a proxy for water treatment applications. It favors absorption of positively charged dyes. These studies advance molecular level knowledge of the supramolecular assembly of facial surfactants that can be exploited in the design of organic-inorganic hybrid materials. This research also highlights the potential of solvent for tuning supramolecular assembly processes, leading to new hybrid materials featuring facial surfactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synaptic Zn2+ potentiates the effects of cocaine on striatal dopamine neurotransmission and behavior

Abstract Cocaine binds to the dopamine (DA) transporter (DAT) to regulate cocaine reward and seeking behavior. Zinc (Zn 2+ ) also binds to the DAT, but the in vivo relevance of this interaction is unknown. We found that Zn 2+ concentrations in postmortem brain (caudate) tissue from humans who died of cocaine overdose were significantly lower than in control subjects. Moreover, the level of striatal Zn 2+ content in these subjects negatively correlated with plasma levels of benzoylecgonine, a cocaine metabolite indicative of recent use. In mice, repeated cocaine exposure increased synaptic Zn 2+ concentrations in the caudate putamen (CPu) and nucleus accumbens (NAc). Cocaine-induced increases in Zn 2+ were dependent on the Zn 2+ transporter 3 (ZnT3), a neuronal Zn 2+ transporter localized to synaptic vesicle membranes, as ZnT3 knockout (KO) mice were insensitive to cocaine-induced increases in striatal Zn 2+ . ZnT3 KO mice showed significantly lower electrically evoked DA release and greater DA clearance when exposed to cocaine compared to controls. ZnT3 KO mice also displayed significant reductions in cocaine locomotor sensitization, conditioned place preference (CPP), self-administration, and reinstatement compared to control mice and were insensitive to cocaine-induced increases in striatal DAT binding. Finally, dietary Zn 2+ deficiency in mice resulted in decreased striatal Zn 2+ content, cocaine locomotor sensitization, CPP, and striatal DAT binding. These results indicate that cocaine increases synaptic Zn 2+ release and turnover/metabolism in the striatum, and that synaptically released Zn 2+ potentiates the effects of cocaine on striatal DA neurotransmission and behavior and is required for cocaine-primed reinstatement. In sum, these findings reveal new insights into cocaine’s pharmacological mechanism of action and suggest that Zn 2+ may serve as an environmentally derived regulator of DA neurotransmission, cocaine pharmacodynamics, and vulnerability to cocaine use disorders.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

High-Precision Zinc Isotopic Measurement of Certified Reference Materials Relevant to the Environmental, Earth, Planetary and Biomedical Sciences

The zinc (Zn) stable isotope system has emerged as a powerful tool for investigating natural and anthropogenic processes of interest to disciplines extending from the Earth and planetary sciences to biomedical research. In nature, Zn isotopes typically fractionate ( 66 Zn/ 64 Zn) within the range of –1 and +1 permil (‰), and however, analytical limitations restrict the application of the Zn isotope system. Specifically, there is a lack of well-characterised matrix-matched reference materials covering most Zn isotope applications that are essential for validating laboratory performance, particularly given the contamination prone nature of Zn. Furthermore, the increasing demand for analysis of size-limited materials and sample types displaying small, sub-permil level Zn isotope variations requires improvements in measurement procedures. To address these limitations, the δ 66 Zn values of two pure Zn solutions and eighteen reference materials including the previously uncharacterised RGM-2, BCR-279, DOLT-4, DOLT-5, NASS-7, SBC-1, SGR-1b, MESS-3 and HISS-1, and the understudied QLO-1, SDC-1, BCR-414, NASS-6 and COQ-1 materials are reported. Furthermore, a 70 Zn- 67 Zn double-spike design has been implemented that routinely achieves intermediate measurement precision better than ± 0.02‰. This represents at least a two-fold improvement when compared with other double-spike designs, providing a robust platform of δ 66 Zn values required for quality control procedures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗