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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K(Mo2O3)4 by Materials Project

K(Mo2O3)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. There are four inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.05 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the third Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the fourth Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mo+2.88+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo3O13 by Materials Project

K2Mo3O11O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one K2Mo3O11 framework. In the K2Mo3O11 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.27 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent K atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo2O15 by Materials Project

K2Mo2O15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Mo2O15 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(MoO3)10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMoO4 by Materials Project

KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.

36 MATERIALS SCIENCE↗