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Materials Data on RbInCl3 by Materials Project

RbInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.79–3.91 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.72 Å) and four longer (2.73 Å) In–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on RbInCl3 by Materials Project

RbInCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.45 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In2+ is bonded to six equivalent Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (2.74 Å) and three longer (2.77 Å) In–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on RbInCl3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Rb3InCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗