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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsReO4 by Materials Project

CsReO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.39 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReO4 by Materials Project

CsReO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are four shorter (3.18 Å) and eight longer (3.57 Å) Cs–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ReO4 by Materials Project

Cs2ReO4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.72 Å. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.80–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ReO5 by Materials Project

Cs3ReO5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form CsO5 square pyramids that share corners with five equivalent ReO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.12 Å. Re7+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids. There is one shorter (1.80 Å) and four longer (1.86 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗