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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReCSN2Cl3O2 by Materials Project

ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three 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 2.28–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReCSN2Cl3O2 by Materials Project

ReO2Cl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are two shorter (2.31 Å) and one longer (2.32 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗