Materials Data on La2ZrS5 by Materials Project

Abstract

La2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.45 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.58–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted face, edge, and corner-sharing SLa4Zr trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SLa4Zr trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent La3+ and one Zr4+ atom to form a mixture of distorted face, edge, and corner-sharing SLa4Zr trigonal bipyramids.