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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Cu(BrCl)2 by Materials Project

Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.68 Å. All Rb–Cl bond lengths are 3.41 Å. Cu2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Br bond lengths are 2.56 Å. There are two shorter (2.26 Å) and two longer (2.91 Å) Cu–Cl bond lengths. Br1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. 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 Rb2CuBrCl3 by Materials Project

Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 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 four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.66 Å. There are four shorter (3.43 Å) and one longer (3.47 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.37–3.66 Å. Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.55 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.90 Å. Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗