Materials Data on Zr2SiTe2As by Materials Project

Abstract

Zr2SiAsTe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zr2SiAsTe2 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to two equivalent Si4- and four equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Te4 pentagonal pyramids. Both Zr–Si bond lengths are 2.81 Å. All Zr–Te bond lengths are 3.00 Å. Si4- is bonded to four equivalent Zr3+ and four equivalent As2+ atoms to form a mixture of distorted corner and face-sharing SiZr4As4 hexagonal bipyramids. All Si–As bond lengths are 2.65 Å. As2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. Te2- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms.