Materials Data on ZrCrSi2 by Materials Project

Abstract

ZrCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form a mixture of corner and edge-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.84 Å. In the second 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 2.77–2.91 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.53 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.51 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Cr4+ atoms.