Materials Data on Rb2Mo6H2Cl14O by Materials Project

Abstract

Rb2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Rb–O bond length is 2.86 Å. There are a spread of Rb–Cl bond distances ranging from 3.32–3.43 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.42–2.53 Å. In the second Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.54 Å. In the fourth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.53 Å) Mo–Cl bond lengths. In the fifth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 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 0.98 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. O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.