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DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.03–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.73–2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.05–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, corner, and face-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.61 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 seven Zn atoms to form a mixture of distorted edge and face-sharing MgZn7 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–3.13 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are one shorter (2.63 Å) and two longer (2.94 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen ZnZn12 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are three shorter (2.92 Å) and three longer (2.93 Å) Mg–Zn bond lengths. There are three 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 (2.75 Å) and six longer (2.95 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 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 2.95 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, edges with twelve equivalent MgMg6Zn6 cuboctahedra, faces with eight ZnMg3Zn9 cuboctahedra, and faces with twelve equivalent MgMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eighteen ZnMg6Zn6 cuboctahedra, faces with ten equivalent MgMg4Zn8 cuboctahedra, and faces with ten ZnMg6Zn6 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are six shorter (2.87 Å) and two longer (3.03 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg4Zn8 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.95 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven ZnMg6Zn6 cuboctahedra, edges with eleven equivalent MgMg4Zn8 cuboctahedra, faces with four equivalent MgMg4Zn8 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.95 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm 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 six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. Both Mg–Mg bond lengths are 2.98 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg2Zn10 cuboctahedra, edges with eleven equivalent ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.83–2.98 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 six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg6Zn6 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg6Zn6 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.98 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent 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 four equivalent MgMg6Zn6 cuboctahedra, edges with fourteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Zn bond distances ranging from 2.86–3.00 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 six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with three equivalent MgMg6Zn6 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven equivalent ZnMg4Zn8 cuboctahedra, edges with eleven equivalent MgMg6Zn6 cuboctahedra, faces with four equivalent MgMg6Zn6 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.97 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with five equivalent MgMg4Zn8 cuboctahedra, and faces with fifteen ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.79–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg4Zn8 cuboctahedra, and faces with thirteen ZnMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–3.02 Å. In the second Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg3Zn9 cuboctahedra, edges with five equivalent MgMg4Zn8 cuboctahedra, edges with thirteen ZnMg3Zn9 cuboctahedra, faces with eight equivalent MgMg4Zn8 cuboctahedra, and faces with twelve ZnMg3Zn9 cuboctahedra. There are two shorter (2.94 Å) and one longer (3.04 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc 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 ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen equivalent ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Zn bond lengths are 2.91 Å. Zn is bonded to three equivalent Mg and nine equivalent Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen equivalent ZnMg3Zn9 cuboctahedra. There are three shorter (2.70 Å) and six longer (2.99 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the hexagonal P-62m 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 nine equivalent MgMg3Zn9 cuboctahedra, corners with nine equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve equivalent ZnMg4Zn8 cuboctahedra, faces with five equivalent MgMg3Zn9 cuboctahedra, and faces with fifteen ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.87 Å. There are three shorter (2.87 Å) and six longer (2.93 Å) Mg–Zn bond lengths. 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 eighteen equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.93 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent MgMg3Zn9 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgZn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.82–2.91 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Mg and seven Zn atoms. 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 12-coordinate geometry to five equivalent Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 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 MgZn2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2(PO4)2 by Materials Project

MgZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗