Materials Data on LaCeSb2(SBr)4 by Materials Project

Abstract

CeLaSb2(SBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeLaSb2(SBr)4 sheets oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.14 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.22 Å. 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 2.94–3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.33 Å. There are two inequivalent Sb3+ sites. In the first 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 2.46–2.54 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.51 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms.