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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modulation of the coordination environment enhances the electrocatalytic efficiency of Mo single atoms toward water splitting

Here, enhancing the catalytic efficiency through engineering active site environments is expected to work pronouncedly for single atom catalysts (SACs) because of intense atomic scale interactions involved between SAs and their coordination environments. Taking Mo SACs for catalyzation of the hydrogen evolution reaction (HER) as an example, three SACs of different coordination environments, namely Mo-O 2 N 2 , Mo-O 2 N 1 C 1 , and Mo-O 2 C 2 , were successfully created for demonstration. The HER performances are in an increasing order of Mo-O 2 N 2 , Mo-O 2 N 1 C 1 , and Mo-O 2 C 2 , exhibiting η 10 of 98, 71, and 61 mV, η 500 of 340, 248, and 200 mV, Tafel slopes of 95.8, 39.6, and 33.8 mV dec -1 , and current density decays of 9, 6, and 6% after a 50 hour operation at an initial current density of 100 mA cm -2 , respectively. Substituting C with N in the coordination environment results in inferior HER catalytic efficiency and stability. Density functional theory calculations reveal that replacing carbon with nitrogen for coordination with the Mo SA on a carbon substrate of a higher N-doping level shifts the d-band center of Mo more negatively from the Fermi level, thereby increasing the hydrogen adsorption energy and thus decelerating the hydrogen desorption kinetics, giving consequent inferior HER activities.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MoO2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent O2- atoms to form edge-sharing MoO6 octahedra. All Mo–O bond lengths are 2.10 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.02 Å) and four longer (2.10 Å) Mo–O bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9O26 by Materials Project

Mo9O26 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo9O26 sheet oriented in the (-1, 0, 1) direction. there are eighteen inequivalent Mo+5.78+ sites. In the first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. In the second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. In the fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.45 Å. In the sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.39 Å. In the eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the tenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the eleventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.44 Å. In the twelfth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the thirteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.49 Å. In the fourteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the sixteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.42 Å. In the seventeenth Mo+5.78+ site, Mo+5.78+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.80 Å) Mo–O bond length. In the eighteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mo+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.78+ atoms. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.78+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9O26 by Materials Project

Mo9O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-six inequivalent Mo+5.78+ sites. In the first Mo+5.78+ site, Mo+5.78+ 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 second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.40 Å. In the sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. In the eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the tenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the eleventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the twelfth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the thirteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the fourteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. In the fifteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the sixteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the seventeenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the eighteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the nineteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the twentieth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the twenty-first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the twenty-third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the twenty-fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the twenty-fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the twenty-eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the twenty-ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the thirtieth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the thirty-first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the thirty-fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the thirty-fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are one hundred and four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.78+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fiftieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the sixty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 120 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoO2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.15 Å) Mo–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.13 Å) Mo–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.12 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.90–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 is Rutile structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There is two shorter (1.78 Å) and three longer (2.04 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO3 by Materials Project

MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 is Hydrophilite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2O5 by Materials Project

Mo2O5 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Mo2O5 sheet oriented in the (0, 1, 0) direction. Mo5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗