Materials Data on SiPb4(BrO)4 by Materials Project

Abstract

Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.99–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.40 Å) and one longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.08–3.56 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are a spread of Pb–Br bond distances ranging from 3.12–3.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and two equivalent Br1- atoms. There are one shorter (3.52 Å) and one longer (3.59 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Pb2+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.