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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Rb2MoS3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.83 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.59 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom.
Rb2MoO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Rb2MoO4 sheets oriented in the (0, 0, 1) direction. In each Rb2MoO4 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.58 Å) Rb–O bond lengths. Mo2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Mo–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo2+ atom. In the second O2- site, O2- is bonded to four Rb1+ atoms to form corner-sharing ORb4 trigonal pyramids.
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.
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.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations