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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th5Sn4 by Materials Project

Th5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ThSn7 pentagonal bipyramids. There are a spread of Th–Sn bond distances ranging from 3.17–3.44 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Th–Sn bond lengths are 3.45 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Th atoms. In the second Sn site, Sn is bonded to six equivalent Th atoms to form distorted face-sharing SnTh6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Th5Sn4 by Materials Project

Th5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.16–3.29 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.25–3.83 Å. In the third Th site, Th is bonded to six Sn atoms to form distorted corner-sharing ThSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Th–Sn bond distances ranging from 3.21–3.46 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Th atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom.

36 MATERIALS SCIENCE↗