Materials Data on La2CuS4 by Materials Project
La2CuS4 crystallizes in the monoclinic P2_1/c 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 2.93–3.51 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 2.86–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SLa4Cu trigonal bipyramids.