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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2Mo(CO4)2 by Materials Project

Rb2Mo(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.50 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one C4+, and one O2- atom. The O–O bond length is 2.98 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two O2- atoms. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Mo6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(SO)2 by Materials Project

Rb2Mo(SO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to five equivalent S2- and three equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.77 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.02 Å. Mo6+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent O2- atoms. Both Mo–S bond lengths are 2.24 Å. Both Mo–O bond lengths are 1.78 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Rb1+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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(SO)2 by Materials Project

Rb2Mo(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. There are one shorter (2.95 Å) and one longer (3.08 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- and four O2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Mo6+ is bonded in a tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Mo–S bond lengths. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing SRb5Mo octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(OF2)2 by Materials Project

Rb2MoO2F4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight F1- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.99–3.34 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 (3.05 Å) and two longer (3.23 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.09 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 four Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ 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↗