Materials Data on CdRe2(H2O5)2 by Materials Project
Re2Cd(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.42 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.49 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.07–2.92 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.69 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to 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. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Re7+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Cd2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Cd2+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Re7+, one Cd2+, and two H1+ atoms.