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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 Rb2CuCl4 by Materials Project

Rb2CuCl4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.60 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.30–2.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb5Cu octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form distorted ClRb4Cu2 octahedra that share corners with fourteen ClRb5Cu octahedra, edges with two equivalent ClRb4Cu2 octahedra, and faces with eight ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Cu2Cl7 by Materials Project

Rb3Cu2Cl7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.49 Å) and four longer (3.66 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with five equivalent CuCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a linear 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/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↗
DOE OSTI2020

Materials Data on Rb2CuCl3 by Materials Project

Rb2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight RbCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.33–3.42 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with six RbCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten RbCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.28–3.38 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four RbCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.46 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 13–60°. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuCl4 by Materials Project

Rb2CuCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.50 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.47 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb4Cu2 octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the tetragonal I4/mcm 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 CuCl6 octahedra. There are eight shorter (3.54 Å) and four longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗