Materials Data on RbCd6C12BrO26 by Materials Project

Abstract

RbCd6C12O24BrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one RbCd6C12O24Br framework. In the RbCd6C12O24Br framework, Rb1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.98 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.97 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.98 Å. There are eleven inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the ninth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–C bond length is 1.28 Å. The O–Br bond length is 3.23 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. The O–C bond length is 1.25 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. Br1- is bonded in a distorted octahedral geometry to six Cd2+ and twelve O2- atoms.