Materials Data on CsTcNClO4 by Materials Project

Abstract

CsTcNO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.57–3.65 Å. Tc3+ is bonded in a 6-coordinate geometry to one N5+, four O2-, and one Cl1- atom. The Tc–N bond length is 1.65 Å. There is three shorter (1.97 Å) and one longer (1.98 Å) Tc–O bond length. The Tc–Cl bond length is 2.38 Å. N5+ is bonded in a single-bond geometry to one Tc3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tc3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tc3+ atom.