Materials Data on Zr5Si4 by Materials Project

Zr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with three equivalent ZrSi6 octahedra, corners with five equivalent ZrSi7 pentagonal bipyramids, corners with four equivalent ZrSi6 pentagonal pyramids, edges with two equivalent ZrSi7 pentagonal bipyramids, edges with four equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, and faces with four equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Zr–Si bond distances ranging from 2.65–2.80 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to seven Si4- atoms to form distorted ZrSi7 pentagonal bipyramids that share corners with four equivalent ZrSi6 octahedra, corners with six equivalent ZrSi7 pentagonal bipyramids, corners with five equivalent ZrSi6 pentagonal pyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, faces with two equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Zr–Si bond distances ranging from 2.77–3.15 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form ZrSi6 octahedra that share corners with four equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi7 pentagonal bipyramids, corners with six equivalent ZrSi6 pentagonal pyramids, faces with four equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.77–2.89 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom.