DOE OSTI2020
Rb3Cd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.49 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 2.86–3.18 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent CdO4 tetrahedra, edges with two equivalent BO4 tetrahedra, and faces with two equivalent RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.36 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.25 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent RbO8 hexagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.