Materials Data on Rb2CuH4(C2O5)2 by Materials Project

Abstract

Rb2CuH4(C2O5)2 crystallizes in the triclinic P-1 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 one H1+ and nine O2- atoms. The Rb–H bond length is 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (1.97 Å) and two longer (2.68 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms.