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DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with twelve MgMg5Zn7 cuboctahedra, edges with two equivalent ZnMg7Zn5 cuboctahedra, edges with seven MgMg6Zn6 cuboctahedra, faces with five equivalent ZnMg7Zn5 cuboctahedra, and faces with nine MgMg5Zn7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.12 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.09 Å. In the second 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 six equivalent ZnMg7Zn5 cuboctahedra, edges with three equivalent ZnMg7Zn5 cuboctahedra, edges with six MgMg5Zn7 cuboctahedra, faces with three equivalent ZnMg7Zn5 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.09 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–3.09 Å. In the third Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with twelve MgMg5Zn7 cuboctahedra, edges with five MgMg5Zn7 cuboctahedra, edges with six equivalent ZnMg7Zn5 cuboctahedra, faces with three equivalent ZnMg7Zn5 cuboctahedra, and faces with ten MgMg5Zn7 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are one shorter (2.86 Å) and four longer (2.90 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Mg and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–3.00 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Mg and five Zn atoms. There are one shorter (2.71 Å) and two longer (3.00 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to seven Mg and five Zn atoms to form distorted ZnMg7Zn5 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with six equivalent ZnMg7Zn5 cuboctahedra, edges with eleven MgMg5Zn7 cuboctahedra, faces with two equivalent ZnMg7Zn5 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. Both Zn–Zn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form MgMg3Zn9 cuboctahedra that share corners with twelve equivalent MgMg3Zn9 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.81 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–3.03 Å. There are four 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 eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 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 eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the third Zn site, Zn is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six Zn atoms. In the fourth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg4Zn8 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.03 Å) Zn–Mg bond lengths. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with five MgMg6Zn6 cuboctahedra, edges with seven ZnMg5Zn7 cuboctahedra, faces with seven ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.10 Å. There are a spread of Mg–Zn bond distances ranging from 2.85–3.05 Å. In the second Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with five ZnMg5Zn7 cuboctahedra, edges with nine MgMg7Zn5 cuboctahedra, faces with eight MgMg7Zn5 cuboctahedra, and faces with eight ZnMg5Zn7 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.74–2.99 Å. In the third Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with six equivalent MgMg7Zn5 cuboctahedra, corners with six equivalent ZnMg6Zn6 cuboctahedra, edges with seven ZnMg5Zn7 cuboctahedra, edges with eight MgMg7Zn5 cuboctahedra, faces with seven ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are one shorter (2.89 Å) and four longer (2.97 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first 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 2.87–3.04 Å. In the second Zn site, Zn is bonded to five Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, edges with ten MgMg7Zn5 cuboctahedra, faces with five ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. There are two shorter (2.89 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg7Zn5 cuboctahedra, corners with six equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent ZnMg5Zn7 cuboctahedra, edges with nine MgMg7Zn5 cuboctahedra, faces with five ZnMg5Zn7 cuboctahedra, and faces with twelve MgMg7Zn5 cuboctahedra. Both Zn–Zn bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn4H6SClO16 by Materials Project

NaZn4H6SO14ClO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaZn4H6SO14Cl framework. In the NaZn4H6SO14Cl framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.84 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.38 Å. In the third Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.43 Å. In the fourth Zn site, Zn is bonded to three O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.01 Å) and one longer (2.02 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.23 Å. There are six 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 0.97 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 0.97 Å. In the fourth 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 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 0.99 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the third O site, O is bonded to three Zn and one H atom to form distorted edge-sharing OZn3H tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Zn and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Zn and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(ZnGe)3 by Materials Project

Yb2(ZnGe)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to six Zn and eight Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.57 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Zn and six Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.28–3.49 Å. There are a spread of Yb–Ge bond distances ranging from 3.02–3.14 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to five Yb, one Zn, and four Ge atoms. The Zn–Zn bond length is 2.67 Å. There are a spread of Zn–Ge bond distances ranging from 2.51–2.69 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to five Yb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.49–2.78 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to one Yb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Yb and six Zn atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Zn17 by Materials Project

Tb2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.10–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with fifteen ZnTb2Zn10 cuboctahedra, edges with eight ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.86 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with fourteen ZnTb2Zn10 cuboctahedra, edges with six equivalent ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn3 by Materials Project

CaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 2.44 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.87–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to two equivalent Ca and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ca and six Zn atoms. All Zn–Zn bond lengths are 2.82 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and four Zn atoms. In the fourth Zn site, Zn is bonded in a linear geometry to two equivalent Ca and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn5Si3 by Materials Project

Sr2Zn5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to twelve Zn and four equivalent Si atoms. There are a spread of Sr–Zn bond distances ranging from 3.27–3.49 Å. All Sr–Si bond lengths are 3.26 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Zn and eight Si atoms. There are four shorter (3.39 Å) and four longer (3.41 Å) Sr–Zn bond lengths. There are four shorter (3.25 Å) and four longer (3.26 Å) Sr–Si bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to four Sr, two equivalent Zn, and two equivalent Si atoms. Both Zn–Zn bond lengths are 2.61 Å. Both Zn–Si bond lengths are 2.58 Å. In the second Zn site, Zn is bonded to four Sr and four Si atoms to form a mixture of distorted edge and face-sharing ZnSr4Si4 tetrahedra. All Zn–Si bond lengths are 2.57 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Zn–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Zn, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn5Sn by Materials Project

Ce2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.08–3.26 Å. Both Ce–Sn bond lengths are 3.33 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.20–3.59 Å. All Ce–Sn bond lengths are 3.28 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.89 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, four Zn, and one Sn atom. The Zn–Zn bond length is 2.53 Å. The Zn–Sn bond length is 2.66 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, six Zn, and one Sn atom. The Zn–Sn bond length is 2.66 Å. Sn is bonded in a 9-coordinate geometry to six Ce and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2(ZnAu3)3 by Materials Project

Ca2(Au3Zn)3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three Ca, six Au, and two equivalent Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.93 Å. Both Au–Zn bond lengths are 2.93 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. There are two shorter (2.81 Å) and two longer (2.84 Å) Au–Au bond lengths. All Au–Zn bond lengths are 2.91 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. Both Au–Au bond lengths are 2.81 Å. All Au–Zn bond lengths are 2.91 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, five Au, and three Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.95 Å. There are a spread of Au–Zn bond distances ranging from 2.78–2.93 Å. In the fifth Au site, Au is bonded in a linear geometry to eight Au and two equivalent Zn atoms. Both Au–Zn bond lengths are 2.69 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.69 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Zn5Sn by Materials Project

Pr2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.16–3.34 Å. Both Pr–Sn bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.24–3.65 Å. All Pr–Sn bond lengths are 3.34 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, four Zn, and one Sn atom. The Zn–Zn bond length is 2.57 Å. The Zn–Sn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, six Zn, and one Sn atom. The Zn–Sn bond length is 2.65 Å. Sn is bonded in a 9-coordinate geometry to six Pr and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(ZnNi)5 by Materials Project

Eu2(NiZn)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Eu–Ni bond lengths. All Eu–Zn bond lengths are 3.33 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Zn atoms. There are a spread of Eu–Ni bond distances ranging from 3.01–3.33 Å. All Eu–Zn bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Eu, two equivalent Ni, and four equivalent Zn atoms. Both Ni–Ni bond lengths are 2.46 Å. All Ni–Zn bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Eu and six Zn atoms. There are two shorter (2.50 Å) and four longer (2.54 Å) Ni–Zn bond lengths. In the third Ni site, Ni is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted NiEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight equivalent ZnEu4Zn3Ni5 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight equivalent ZnEu4Zn3Ni5 cuboctahedra. All Ni–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted ZnEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn3Ni5 cuboctahedra, edges with ten ZnEu4Zn4Ni4 cuboctahedra, and faces with ten ZnEu4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å. In the second Zn site, Zn is bonded to four Eu, five Ni, and three Zn atoms to form distorted ZnEu4Zn3Ni5 cuboctahedra that share corners with two equivalent NiEu4Zn4Ni4 cuboctahedra, corners with fourteen ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight ZnEu4Zn4Ni4 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight ZnEu4Zn4Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Dy6Zn23 by Materials Project

Dy6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Dy and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.82 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 2.69 Å. In the third Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form a mixture of face and corner-sharing ZnDy4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Dy and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Zn3Ge by Materials Project

Eu2Zn3Ge crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eight Zn and four equivalent Ge atoms. There are a spread of Eu–Zn bond distances ranging from 3.16–3.39 Å. There are two shorter (3.14 Å) and two longer (3.35 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to ten Zn and two equivalent Ge atoms. There are a spread of Eu–Zn bond distances ranging from 3.11–3.38 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Eu–Ge bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to six Eu, two equivalent Zn, and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.87 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Eu and four Zn atoms. Both Zn–Zn bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to six Eu, two equivalent Zn, and two equivalent Ge atoms. There are one shorter (2.69 Å) and one longer (2.84 Å) Zn–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six Eu and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu2(CO6)2 by Materials Project

Cu2Zn3(CO6)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2Zn3(CO6)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. 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 ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.34 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 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 1.27–1.32 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 1.27–1.33 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Zn and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cu, one Zn, and one C atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Cu and two Zn atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Cu, two Zn, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one C atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnO2 by Materials Project

ZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.40 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.40 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. In the fifth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the sixth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the seventh O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the eighth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn3Cu7 by Materials Project

Ce2Cu7Zn3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.33 Å. There are two shorter (3.29 Å) and four longer (3.32 Å) Ce–Zn bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four equivalent CuCe4Zn2Cu6 cuboctahedra, edges with six ZnCe4ZnCu7 cuboctahedra, faces with four equivalent ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Zn bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four Zn atoms to form distorted CuCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4ZnCu7 cuboctahedra, corners with twelve CuCe4Zn2Cu6 cuboctahedra, edges with two equivalent CuCe4Zn2Cu6 cuboctahedra, edges with eight ZnCe4ZnCu7 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.57 Å. In the third Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with eight CuCe4Zn4Cu4 cuboctahedra, corners with eight ZnCe4ZnCu7 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. Both Cu–Zn bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four Zn atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–Zn bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four Cu, and two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ce, seven Cu, and one Zn atom to form distorted ZnCe4ZnCu7 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. The Zn–Zn bond length is 2.61 Å. In the second Zn site, Zn is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted ZnCe4Zn2Cu6 cuboctahedra that share corners with six ZnCe4ZnCu7 cuboctahedra, corners with ten CuCe4Zn2Cu6 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn4Cu4 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zn23 by Materials Project

Y6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.81 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 2.70 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form a mixture of face and corner-sharing ZnY4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Y and seven Zn atoms.

36 MATERIALS SCIENCE↗