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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Te–Cl bond distances ranging from 2.32–2.99 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–77°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗