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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Mo(O2F)2 by Materials Project

Rb2Mo(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.03 Å) and four longer (3.23 Å) Rb–O bond lengths. There are one shorter (2.88 Å) and two longer (3.17 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.07 Å) and four longer (3.25 Å) Rb–O bond lengths. There are one shorter (3.01 Å) and two longer (3.16 Å) Rb–F bond lengths. Mo is bonded in an octahedral geometry to four equivalent O and two F atoms. All Mo–O bond lengths are 1.89 Å. There are one shorter (1.97 Å) and one longer (2.03 Å) Mo–F bond lengths. O is bonded in a distorted single-bond geometry to four Rb and one Mo atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second F site, F is bonded in a 4-coordinate geometry to three Rb and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(OF2)2 by Materials Project

Rb2MoO2F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.09 Å) and two longer (3.20 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.04–3.14 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.82 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.00 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗