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DOE OSTI2020

Materials Data on Ce3Zn11 by Materials Project

Ce3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Zn atoms to form distorted CeZn16 cuboctahedra that share corners with four equivalent ZnZn8 cuboctahedra, faces with two equivalent CeZn16 cuboctahedra, and faces with two equivalent ZnZn8 cuboctahedra. There are a spread of Ce–Zn bond distances ranging from 3.11–3.57 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.23 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five Ce and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.79 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are one shorter (2.67 Å) and two longer (2.92 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Ce and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the fourth Zn site, Zn is bonded to eight Zn atoms to form distorted ZnZn8 cuboctahedra that share corners with four equivalent CeZn16 cuboctahedra, edges with two equivalent ZnZn8 cuboctahedra, and faces with two equivalent CeZn16 cuboctahedra.

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Materials Data on Pr2Zn17 by Materials Project

Pr2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Pr and thirteen Zn atoms. 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 three Pr and nine Zn atoms to form distorted ZnPr3Zn9 cuboctahedra that share corners with twenty-three ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with twenty ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with twenty-four ZnPr3Zn9 cuboctahedra, edges with five ZnPr2Zn10 cuboctahedra, and faces with twenty-one ZnPr3Zn9 cuboctahedra. There are three shorter (2.63 Å) and one longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with twenty-two ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with eighteen ZnPr3Zn9 cuboctahedra.

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Materials Data on Pu2Zn17 by Materials Project

Pu2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.09–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.74 Å. In the second Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–3.03 Å. In the third Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu3Zn9 cuboctahedra. There are two shorter (2.55 Å) and one longer (2.87 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Pu and thirteen Zn atoms. The Zn–Zn bond length is 2.69 Å.

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Materials Data on Tb3Zn11 by Materials Project

Tb3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Zn atoms to form distorted TbZn12 cuboctahedra that share edges with two equivalent ZnTb4Zn8 cuboctahedra and faces with two equivalent TbZn12 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.28 Å) Tb–Zn bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.07–3.48 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Tb and eight Zn atoms to form distorted ZnTb4Zn8 cuboctahedra that share edges with two equivalent TbZn12 cuboctahedra and faces with two equivalent ZnTb4Zn8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and eight Zn atoms. There are two shorter (2.60 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Tb and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.73 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Tb and six Zn atoms.

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Materials Data on Tm6Zn23 by Materials Project

Tm6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.07–3.20 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.82 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form a mixture of face and corner-sharing ZnTm4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Tm and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å.

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Materials Data on Zr6Zn23Ge by Materials Project

Zr6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Zr–Zn bond distances ranging from 2.96–3.15 Å. The Zr–Ge bond length is 2.66 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent GeZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.03 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å. Ge is bonded to six equivalent Zr atoms to form GeZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.

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Materials Data on Zn2Cl5O2 by Materials Project

Zn2Cl5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, 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 2.24–2.32 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.31 Å) Zn–Cl bond lengths. In the third 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 2.23–2.32 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 2.24–2.32 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the ninth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the tenth Cl site, Cl is bonded in a water-like geometry to two Zn atoms.

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Materials Data on Lu6Zn23 by Materials Project

Lu6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Zn atoms. There are eight shorter (3.07 Å) and four longer (3.19 Å) Lu–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.81 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.65 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form a mixture of face and corner-sharing ZnLu4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Lu and ten Zn atoms. All Zn–Zn bond lengths are 3.06 Å.

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Materials Data on Y3Zn11 by Materials Project

Y3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Zn atoms to form distorted YZn12 cuboctahedra that share edges with two equivalent ZnY4Zn8 cuboctahedra and faces with two equivalent YZn12 cuboctahedra. There are four shorter (3.06 Å) and eight longer (3.26 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form distorted ZnY4Zn8 cuboctahedra that share edges with two equivalent YZn12 cuboctahedra and faces with two equivalent ZnY4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and eight Zn atoms. There are two shorter (2.58 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Y and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.72 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Y and six Zn atoms.

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Materials Data on Nd4Zn3Au5 by Materials Project

Nd4Au5Zn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.11–3.32 Å. There are a spread of Nd–Zn bond distances ranging from 3.23–3.32 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.10–3.44 Å. There are a spread of Nd–Zn bond distances ranging from 3.20–3.39 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.23–3.48 Å. There are a spread of Nd–Zn bond distances ranging from 3.22–3.25 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Nd–Zn bond distances ranging from 3.27–3.35 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 3.15 Å. There are two shorter (2.71 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 2.80 Å. There are two shorter (2.62 Å) and one longer (2.95 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six Nd, two equivalent Au, and two Zn atoms. Both Au–Au bond lengths are 2.81 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Au–Zn bond lengths. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.70–2.97 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Au atoms. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the third Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms.

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Materials Data on Zn2AsO6 by Materials Project

(Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 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 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 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 a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten 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 bent 120 degrees geometry to two Zn atoms. 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 non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two 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 bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.

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Materials Data on HfZn22 by Materials Project

HfZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.01 Å) and four longer (3.06 Å) Hf–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.84 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Hf and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.85 Å. In the fourth Zn site, Zn is bonded to one Hf and eleven Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnHfZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.97 Å.

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Materials Data on Dy3Zn11 by Materials Project

Dy3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Zn atoms to form distorted DyZn12 cuboctahedra that share edges with two equivalent ZnDy4Zn8 cuboctahedra and faces with two equivalent DyZn12 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.28 Å) Dy–Zn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.08–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form distorted ZnDy4Zn8 cuboctahedra that share edges with two equivalent DyZn12 cuboctahedra and faces with two equivalent ZnDy4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Dy and eight Zn atoms. There are two shorter (2.59 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Dy and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.71 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Dy and six Zn atoms.

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Materials Data on Nd2Zn15Ge2 by Materials Project

Nd2Zn15Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to eighteen Zn and one Ge atom. There are a spread of Nd–Zn bond distances ranging from 3.22–3.46 Å. The Nd–Ge bond length is 3.04 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Nd, eight Zn, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd2Zn8Ge2 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.75 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.83 Å. In the second Zn site, Zn is bonded to two equivalent Nd, eight Zn, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd2Zn8Ge2 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.88 Å. Both Zn–Ge bond lengths are 3.15 Å. In the third Zn site, Zn is bonded to three equivalent Nd, eight Zn, and one Ge atom to form a mixture of distorted face, edge, and corner-sharing ZnNd3Zn8Ge cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. The Zn–Ge bond length is 2.99 Å. Ge is bonded in a 8-coordinate geometry to one Nd, twelve Zn, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

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Materials Data on Zn5B3Ir7 by Materials Project

Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to six Zn atoms. There are a spread of Ir–Zn bond distances ranging from 2.54–3.00 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.86 Å. There are two shorter (2.18 Å) and two longer (2.20 Å) Ir–B bond lengths. 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 2.79 Å. All Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to ten Zn atoms. There are six shorter (2.63 Å) and four longer (2.66 Å) Ir–Zn bond lengths. In the fifth Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. All Ir–B bond lengths are 2.25 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Ir and four Zn atoms. There are two shorter (2.62 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the second B site, B is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ir atoms.

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Materials Data on Ca2Zn3Ga by Materials Project

Ca2Zn3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.35 Å. There are one shorter (3.26 Å) and two longer (3.33 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.32 Å. There are two shorter (3.15 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. There are two shorter (2.63 Å) and one longer (2.92 Å) Zn–Zn bond lengths. The Zn–Ga bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two Zn, and two equivalent Ga atoms. The Zn–Zn bond length is 2.69 Å. Both Zn–Ga bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. The Zn–Ga bond length is 2.86 Å. Ga is bonded in a 10-coordinate geometry to six Ca and four Zn atoms.

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Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with nine ZnMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with five ZnMg6Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with eight MgMg8Zn4 cuboctahedra, and faces with twelve ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with six ZnMg4Zn8 cuboctahedra, edges with twelve MgMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.05 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and four equivalent Zn atoms to form distorted ZnMg6Zn4 cuboctahedra that share corners with eight ZnMg6Zn4 cuboctahedra, corners with sixteen MgMg8Zn4 cuboctahedra, edges with two MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with eleven ZnMg4Zn8 cuboctahedra, faces with eight ZnMg6Zn4 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with sixteen ZnMg4Zn8 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Zn–Zn bond lengths are 3.05 Å.

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DOE OSTI2020

Materials Data on Zn3P2H7O12 by Materials Project

Zn3P2H7O12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

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