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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsRe(Cl2O)2 by Materials Project

CsRe(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten Cl1- atoms. The Cs–O bond length is 3.60 Å. There are a spread of Cs–Cl bond distances ranging from 3.58–4.07 Å. Re7+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.32–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Re(ClO)3 by Materials Project

Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five 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 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re2Cl10O by Materials Project

Cs3Re2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.68 Å) and four longer (3.81 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.59 Å. Re+4.50+ 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.83 Å. There are four shorter (2.38 Å) and one longer (2.39 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Re+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re+4.50+ atom.

36 MATERIALS SCIENCE↗