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DOE OSTI2020

Materials Data on ZnSn3 by Materials Project

ZnSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Sn atoms to form ZnSn12 cuboctahedra that share corners with six equivalent ZnSn12 cuboctahedra, corners with twelve equivalent SnZn4Sn8 cuboctahedra, edges with eighteen equivalent SnZn4Sn8 cuboctahedra, faces with eight equivalent ZnSn12 cuboctahedra, and faces with twelve equivalent SnZn4Sn8 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.31 Å) Zn–Sn bond lengths. Sn is bonded to four equivalent Zn and eight equivalent Sn atoms to form distorted SnZn4Sn8 cuboctahedra that share corners with four equivalent ZnSn12 cuboctahedra, corners with fourteen equivalent SnZn4Sn8 cuboctahedra, edges with six equivalent ZnSn12 cuboctahedra, edges with twelve equivalent SnZn4Sn8 cuboctahedra, faces with four equivalent ZnSn12 cuboctahedra, and faces with sixteen equivalent SnZn4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.24–3.34 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnSn3 by Materials Project

ZnSn3 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 Sn atoms. All Zn–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnSn3 by Materials Project

ZnSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a square co-planar geometry to twelve Sn atoms. There are four shorter (3.13 Å) and eight longer (3.42 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Zn and eight Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnZn4Sn8 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a square co-planar geometry to four equivalent Zn and eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn4P6SN12 by Materials Project

Zn4P6N12S crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded to three equivalent N3- and one S2- atom to form distorted ZnSN3 tetrahedra that share corners with three equivalent ZnSN3 tetrahedra and corners with six equivalent PN4 tetrahedra. All Zn–N bond lengths are 2.04 Å. The Zn–S bond length is 2.37 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent ZnSN3 tetrahedra and corners with four equivalent PN4 tetrahedra. All P–N bond lengths are 1.64 Å. N3- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. S2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗