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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.96 Å. Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.89 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.83 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.89 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.53 Å) and six longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. All Cu–Cl bond lengths are 2.45 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗