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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(ZnSn)2 by Materials Project

BaZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.66 Å) and four longer (3.68 Å) Ba–Zn bond lengths. There are four shorter (3.65 Å) and four longer (3.81 Å) Ba–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.71 Å) and four longer (2.86 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. All Zn–Sn bond lengths are 2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Zn atoms to form a mixture of distorted edge and face-sharing SnBa4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnSn by Materials Project

BaZnSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Zn and six equivalent Sn atoms to form a mixture of edge and face-sharing BaZn6Sn6 cuboctahedra. All Ba–Zn bond lengths are 3.71 Å. All Ba–Sn bond lengths are 3.71 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.74 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnSn2 by Materials Project

BaZnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent Zn and eight Sn atoms. There are two shorter (3.63 Å) and four longer (4.02 Å) Ba–Zn bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.62–4.03 Å. Zn is bonded in a 1-coordinate geometry to six equivalent Ba, two equivalent Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.51 Å. The Zn–Sn bond length is 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to four equivalent Ba, one Zn, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnSn by Materials Project

Ba2ZnSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2ZnSn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Zn and one Sn atom. The Ba–Zn bond length is 3.55 Å. The Ba–Sn bond length is 3.17 Å. Zn is bonded in a linear geometry to two equivalent Ba atoms. Sn is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗