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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2ReCl5O by Materials Project

K2ReOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.62 Å. Re5+ is bonded in a distorted octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.53 Å. O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ReCl5O by Materials Project

K2ReOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.56 Å) and four longer (3.61 Å) K–Cl bond lengths. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are four shorter (2.39 Å) and one longer (2.40 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.38 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Re5+, and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re5+ atom.

36 MATERIALS SCIENCE↗