Materials Data on Rb3Bi7Pb3(IO)10 by Materials Project

Abstract

Rb3Pb3Bi7(OI)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two O2- and five I1- atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.54–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.59–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and four I1- atoms. The Rb–O bond length is 2.74 Å. There are a spread of Rb–I bond distances ranging from 3.76–4.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a single-bond geometry to one O2- and two I1- atoms. The Pb–O bond length is 2.27 Å. There are one shorter (3.26 Å) and one longer (3.57 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and three I1- atoms. The Pb–O bond length is 2.19 Å. There are a spread of Pb–I bond distances ranging from 3.10–3.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–I bond distances ranging from 3.19–3.75 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Bi–O bond lengths. There are one shorter (3.34 Å) and one longer (3.75 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. There are one shorter (3.35 Å) and one longer (3.66 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Bi–O bond lengths. There are one shorter (3.05 Å) and one longer (3.52 Å) Bi–I bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.06 Å) and one longer (2.13 Å) Bi–O bond lengths. The Bi–I bond length is 3.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- and two I1- atoms. There are one shorter (2.07 Å) and one longer (2.12 Å) Bi–O bond lengths. There are one shorter (3.07 Å) and one longer (3.57 Å) Bi–I bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.07 Å) and one longer (2.15 Å) Bi–O bond lengths. The Bi–I bond length is 3.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.59 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.36 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Bi3+, and one I1- atom. The O–I bond length is 3.57 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one I1- atom. The O–I bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.87 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+, one Pb2+, and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to one Pb2+, four Bi3+, and two O2- atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Pb2+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+, one Bi3+, and one O2- atom. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, one Pb2+, one Bi3+, and one O2- atom. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one O2- atom. In the tenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+, two equivalent Pb2+, one Bi3+, and one O2- atom.