Materials Data on LaSb(SBr)2 by Materials Project

Abstract

LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three La3+ and one Sb3+ atom to form distorted corner-sharing SLa3Sb tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two La3+ atoms.