Materials Data on Zr2Si4Ru3 by Materials Project

Abstract

Zr2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.71–2.94 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–3.31 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.46 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 octahedra. There are a spread of Ru–Si bond distances ranging from 2.38–2.64 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ru–Si bond distances ranging from 2.46–2.69 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Zr4+, four Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, four Ru+2.67+, and two Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms.