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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbPb2Br5 by Materials Project

RbPb2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.73 Å) and two longer (3.84 Å) Rb–Br bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 2.93–3.41 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and four equivalent Pb2+ atoms to form corner-sharing BrRb2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4PbBr6 by Materials Project

Rb4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Rb–Br bond lengths are 3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.64–3.79 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.05 Å. Br1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPbBr3 by Materials Project

RbPbBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Rb–Br bond distances ranging from 4.13–4.33 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.99 Å) and three longer (3.00 Å) Pb–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗