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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re(Cl2O)2 by Materials Project

Re(OCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Re(OCl2)2 clusters. Re is bonded in a 6-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.24–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
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 ReP(Cl2O)3 by Materials Project

ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 Re7+ atom.

36 MATERIALS SCIENCE↗