Materials Data on CdRe2C6(N6O7)2 by Materials Project
Re2CdC6(N6O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2CdC6(N6O7)2 sheet oriented in the (-1, 0, 2) direction. 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. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.23 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.60 Å. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fifth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. In the sixth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one O2- atom. The N–O bond length is 2.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one N1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one N1- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom.