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Materials Data on ReH3O5 by Materials Project

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two H(ReO4)H2O clusters. In one of the H(ReO4)H2O clusters, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.32 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In one of the H(ReO4)H2O clusters, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ReH3O5 by Materials Project

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two H(ReO4)H2O ribbons oriented in the (0, 0, 1) and (1, 0, 1) directions. In one of the H(ReO4)H2O ribbons, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In one of the H(ReO4)H2O ribbons, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.47 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ReH3O5 by Materials Project

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen hydrate molecule, one rhenium;tetrahydrate molecule, and one H(ReO4)H2O cluster. In the H(ReO4)H2O cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ReH3O5 by Materials Project

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two H(ReO4)H2O clusters. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on ReH3O5 by Materials Project

H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one rhenium;tetrahydrate molecule, one water molecule, and one ReH4O5 cluster. In the ReH4O5 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.85 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗