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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2Mo2O11 by Materials Project

Cs2Mo2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.53 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.47 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.63 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Cs and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a single-bond geometry to two Cs and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Mo atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Mo, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one Cs, two Mo, and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs and one Mo atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo3O10 by Materials Project

Cs2Mo3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.67 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoO3 by Materials Project

CsMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Cs–O bond lengths are 2.92 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Mo5+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo4O13 by Materials Project

Cs2Mo4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.51 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗