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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPbI4 by Materials Project

CaPbI4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. There are five shorter (3.18 Å) and one longer (3.19 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. There are one shorter (3.27 Å) and five longer (3.28 Å) Pb–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPbI4 by Materials Project

CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPbI4 by Materials Project

CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPbI4 by Materials Project

CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with three equivalent PbI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with three equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Ca–I bond distances ranging from 3.06–3.26 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with three equivalent CaI6 octahedra, an edgeedge with one PbI6 octahedra, and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗