Materials Data on Ce5Si4 by Materials Project
Ce5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–Si bond distances ranging from 3.08–3.15 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.79 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing CeSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ce–Si bond distances ranging from 2.92–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+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 Ce+3.20+ and one Si4- atom.