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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2MoSe2O11 by Materials Project

K2MoSe2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth 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 ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoSeO6 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 K4Mo6Se25O by Materials Project

K4Mo6Se25O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.43–4.03 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form distorted face-sharing MoSe7 hexagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.69 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the fourth Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are seventeen inequivalent Se+1.52- sites. In the first Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the eighth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the ninth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the tenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the eleventh Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the twelfth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the thirteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fourteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fifteenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.52- atom. In the sixteenth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two Mo6+ and two Se+1.52- atoms. The Se–Se bond length is 3.19 Å. In the seventeenth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to three Mo6+ and two equivalent Se+1.52- atoms. O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo6Se2O33 by Materials Project

K4Mo6Se2O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first 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 2.80–3.37 Å. In the second K site, K is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. In the third 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 2.73–3.44 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.04 Å. There are six inequivalent Mo sites. In the first 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 1.73–2.40 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 1.73–2.39 Å. In the third 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 1.73–2.39 Å. In the fourth 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 1.73–2.39 Å. In the fifth 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 1.72–2.35 Å. In the sixth 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 1.72–2.34 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo2Se2O11 by Materials Project

K2Mo2Se2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom.

36 MATERIALS SCIENCE↗