Materials Data on Ce3Th3Si4 by Materials Project

Abstract

Th3Ce3Si4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.08 Å) and four longer (3.13 Å) Th–Si bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.15 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six Si atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Ce–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Th, two equivalent Ce, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, four Ce, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four Th, four Ce, and one Si atom. The Si–Si bond length is 2.47 Å.