Materials Data on ZrMnSi2 by Materials Project

Abstract

ZrMnSi2 crystallizes in the orthorhombic Immm 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 2.76–2.91 Å. In the second Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form ZrSi7 pentagonal bipyramids that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, and faces with four equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.72–2.85 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, faces with two equivalent MnSi6 octahedra, and faces with two equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Mn–Si bond distances ranging from 2.45–2.50 Å. In the second Mn4+ site, Mn4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.49 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and two equivalent Mn4+ atoms. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to six Zr4+, two equivalent Mn4+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+ and four equivalent Mn4+ atoms. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent Mn4+ atoms.