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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnIn3 by Materials Project

ZnIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve In atoms to form ZnIn12 cuboctahedra that share corners with four equivalent ZnIn12 cuboctahedra, corners with eight equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen equivalent InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.31 Å) Zn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zn and eight In atoms to form InZn4In8 cuboctahedra that share corners with twelve equivalent InZn4In8 cuboctahedra, edges with eight equivalent ZnIn12 cuboctahedra, edges with sixteen InZn4In8 cuboctahedra, faces with four equivalent ZnIn12 cuboctahedra, and faces with fourteen InZn4In8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.31 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Zn and eight equivalent In atoms to form InZn4In8 cuboctahedra that share corners with four equivalent InZn4In8 cuboctahedra, corners with eight equivalent ZnIn12 cuboctahedra, edges with twenty-four InZn4In8 cuboctahedra, faces with six equivalent ZnIn12 cuboctahedra, and faces with twelve InZn4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In by Materials Project

Zn3In crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six equivalent Zn and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.83 Å) Zn–Zn bond lengths. There are two shorter (2.98 Å) and two longer (3.03 Å) Zn–In bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Zn and four equivalent In atoms. There are one shorter (2.76 Å) and two longer (2.86 Å) Zn–Zn bond lengths. There are a spread of Zn–In bond distances ranging from 2.99–3.07 Å. In is bonded to twelve Zn atoms to form a mixture of face and corner-sharing InZn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn3 by Materials Project

ZnIn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.34 Å. In the second In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. There are a spread of In–In bond distances ranging from 3.27–3.32 Å. In the third In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are two shorter (3.24 Å) and two longer (3.28 Å) In–In bond lengths. In the fourth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.35 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. The In–In bond length is 3.33 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn3 by Materials Project

ZnIn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Zn–In bond lengths are 3.20 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent In atoms.

36 MATERIALS SCIENCE↗