Materials Data on Tb5Si4 by Materials Project

Abstract

Tb5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb+3.20+ sites. In the first Tb+3.20+ site, Tb+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TbSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Tb–Si bond distances ranging from 2.87–3.04 Å. In the second Tb+3.20+ site, Tb+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.69 Å. In the third Tb+3.20+ site, Tb+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tb–Si bond distances ranging from 2.92–3.31 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Tb+3.20+ and one Si4- atom.