Materials Data on Ca3Pb3I14 by Materials Project

Abstract

Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.15–3.19 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.17–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the thirteenth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms.