Materials Data on La2CuBiS5 by Materials Project

Abstract

La2CuBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.15 Å. Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Cu–S bond distances ranging from 2.27–2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four La3+ and one Cu1+ atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent SLa2Cu3Bi octahedra, corners with four equivalent SLa4Bi square pyramids, corners with six SLa3Bi2 trigonal bipyramids, edges with two equivalent SLa4Bi square pyramids, edges with five SLa4Cu trigonal bipyramids, and a faceface with one SLa2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 56–61°. In the second S2- site, S2- is bonded to four La3+ and one Bi3+ atom to form distorted SLa4Bi square pyramids that share corners with three equivalent SLa2Cu3Bi octahedra, corners with six SLa4Cu trigonal bipyramids, an edgeedge with one SLa2Cu3Bi octahedra, edges with two equivalent SLa4Bi square pyramids, and edges with nine SLa4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–39°. In the third S2- site, S2- is bonded to two equivalent La3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SLa2Cu3Bi octahedra that share corners with three equivalent SLa4Bi square pyramids, corners with eight SLa4Cu trigonal bipyramids, edges with four equivalent SLa2Cu3Bi octahedra, an edgeedge with one SLa4Bi square pyramid, edges with two equivalent SLa3Bi2 trigonal bipyramids, and a faceface with one SLa4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent SLa2Cu3Bi octahedra, corners with two equivalent SLa4Bi square pyramids, corners with nine SLa4Cu trigonal bipyramids, edges with three equivalent SLa4Bi square pyramids, and edges with six SLa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 84°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent SLa2Cu3Bi octahedra, corners with eleven SLa3Bi2 trigonal bipyramids, edges with two equivalent SLa2Cu3Bi octahedra, edges with four equivalent SLa4Bi square pyramids, and edges with three SLa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°.