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Materials Data on K(TeMo)3 by Materials Project

K(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.71 Å) and three longer (3.72 Å) K–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2(MoO4)3 by Materials Project

Li2Fe2(MoO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.21–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.19–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2Ir2C by Materials Project

Mo2Ir2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to nine equivalent Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, corners with six equivalent CIr6 octahedra, edges with twelve equivalent MoMo9Ir3 cuboctahedra, faces with twelve equivalent MoMo9Ir3 cuboctahedra, and a faceface with one CIr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and three longer (2.95 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. Ir is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Ir–C bond lengths are 2.14 Å. C is bonded to six equivalent Ir atoms to form CIr6 octahedra that share corners with twelve equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent CIr6 octahedra, and faces with two equivalent MoMo9Ir3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3W(Se3S)2 by Materials Project

WSe2(MoSe2)2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPb by Materials Project

PbMo crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Pb atoms to form distorted MoMo4Pb8 cuboctahedra that share corners with four equivalent MoMo4Pb8 cuboctahedra, corners with eight equivalent PbMo8Pb4 cuboctahedra, edges with eight equivalent PbMo8Pb4 cuboctahedra, edges with sixteen equivalent MoMo4Pb8 cuboctahedra, faces with eight equivalent MoMo4Pb8 cuboctahedra, and faces with ten equivalent PbMo8Pb4 cuboctahedra. All Mo–Mo bond lengths are 3.17 Å. There are four shorter (2.92 Å) and four longer (3.17 Å) Mo–Pb bond lengths. Pb is bonded to eight equivalent Mo and four equivalent Pb atoms to form distorted PbMo8Pb4 cuboctahedra that share corners with four equivalent PbMo8Pb4 cuboctahedra, corners with eight equivalent MoMo4Pb8 cuboctahedra, edges with eight equivalent MoMo4Pb8 cuboctahedra, edges with sixteen equivalent PbMo8Pb4 cuboctahedra, faces with eight equivalent PbMo8Pb4 cuboctahedra, and faces with ten equivalent MoMo4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO5 by Materials Project

MoO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one MoO4 sheet oriented in the (0, 1, 0) direction. In the MoO4 sheet, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.76–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Te2Mo6H18NO36 by Materials Project

(K5Mo6Te2(HO2)18)2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one K5Mo6Te2(HO2)18 framework. In the K5Mo6Te2(HO2)18 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.84 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. There are six 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 1.75–2.42 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 1.74–2.42 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 1.74–2.38 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 1.74–2.34 Å. In the fifth 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 1.74–2.34 Å. In the sixth 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 1.74–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Mo3C by Materials Project

Co3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Co and two equivalent C atoms. There are a spread of Mo–Co bond distances ranging from 2.69–2.73 Å. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded in a distorted q6 geometry to six equivalent Mo and six Co atoms. All Co–Co bond lengths are 2.49 Å. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent CoCo6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6Cl13 by Materials Project

Mo6AgCl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.46 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.58 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.63–2.74 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Te(MoO7)6 by Materials Project

(CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(O2F)2 by Materials Project

Rb2Mo(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.03 Å) and four longer (3.23 Å) Rb–O bond lengths. There are one shorter (2.88 Å) and two longer (3.17 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.07 Å) and four longer (3.25 Å) Rb–O bond lengths. There are one shorter (3.01 Å) and two longer (3.16 Å) Rb–F bond lengths. Mo is bonded in an octahedral geometry to four equivalent O and two F atoms. All Mo–O bond lengths are 1.89 Å. There are one shorter (1.97 Å) and one longer (2.03 Å) Mo–F bond lengths. O is bonded in a distorted single-bond geometry to four Rb and one Mo atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second F site, F is bonded in a 4-coordinate geometry to three Rb and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Garnet-Type Solid-Electrolyte-Based Molten Lithium–Molybdenum–Iron(II) Chloride Battery with Advanced Reaction Mechanism

Solid-electrolyte-based molten-metal batteries have attracted considerable attention for grid-scale energy storage. Although ZEBRA batteries are considered one of the promising candidates, they still have the potential concern of metal particle growth and ion exchange with the β”-Al 2 O 3 electrolyte. Herein, a Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 solid-electrolyte-based molten lithium–molybdenum–iron(II) chloride battery (denoted as Li–Mo–FeCl 2 ) operated at temperature of 250 °C, comprising a mixture of Fe and LiCl cathode materials, a Li anode, a garnet-type Li-ion ceramic electrolyte, and Mo additive, is designed to overcome these obstacles. Different from conventional battery reaction mechanisms, this battery revolutionarily synchronizes the reversible Fe–Mo alloying–dealloying reactions with the delithiation–lithiation processes, meaning that the porous Mo framework derived from Fe–Mo alloy simultaneously suppresses the growth of pure Fe particles. By adopting a Li anode and a Li-ion ceramic electrolyte, the corrosion problem between the cathode and the solid electrolyte is overcome. With similar battery cost ($12 kWh –1 ), the theoretical energy density of Li–Mo–FeCl 2 battery surpasses that of a Na–FeCl 2 ZEBRA battery over 25%, to 576 Wh kg –1 and 2216 Wh L –1 , respectively. Experimental results further prove this cell has excellent cycling performance (472 mAh g LiCl –1 after 300 cycles, 50 mg active material) and strong tolerance against the overcharge–overdischarge (3–1.6 V) and freezing–thawing (25–250 °C) incidents.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Operational Limits of Redox Metal Oxides Performing Thermochemical Water Splitting

Solar thermochemical hydrogen production is an attractive technology that stores intermittent solar energy in the form of chemical bonds. Efficient operation requires the identification of a redox-active metal oxide (MO x ) material that can achieve high conversion of water to hydrogen at minimal energy input. Water splitting occurs by consecutive reduction and reoxidation reactions of MO x . MO x is reduced to MO x-δ and, in the second step, is reoxidized by water recovering the initial MO x and generate H 2 . The material must reduce at temperatures achievable in concentrated solar receiver/reactors, while maintaining a thermodynamic driving force to split water. At equilibrium, extent of reduction depends on temperature and oxygen partial pressure, and in this analysis, a set of thermodynamic properties, namely, enthalpy and entropy of oxygen vacancy formation, is sufficient to represent MO x . Herein, a method to easily classify materials based on these thermodynamic properties under any condition of oxygen partial pressure and temperature is presented. This method is based on fundamental thermodynamic principles and is applicable for any redox material with known thermodynamic properties. Despite the simplicity of the method, it is believed that this analysis will support future research in targeting thermodynamic properties of redox-active metal oxides.

water splitting↗
DOE OSTI2025

Microbial O 2 consumption as a function of pore structure in soils of sorghum, switchgrass, and prairie vegetation systems

Abstract Microscale O 2 availability in soil, a main factor influencing microbial processing of soil carbon and nitrogen, is a function of O 2 diffusion and microbial O 2 consumption. While O 2 diffusivity is widely studied, it is difficult to quantify the rate of microbial O 2 consumption ( MO ). In this study, we quantified the MO using O 2 microsensor profiling to compare MO in different soils and vegetation systems while manipulating the soil pore structure. Soil samples were collected from three bioenergy vegetation systems, sorghum ( Sorghum bicolor L. Moench), switchgrass ( Panicum virgatum L.), and prairie, at an experimental site in Southeast Michigan, and from switchgrass and prairie systems at two sites in South and North Wisconsin. We prepared soil cores with two contrasting pore structures, that is, large (>30 µm Ø) pore‐dominated soil (LP) and small (<10 µm Ø) pore‐dominated soil (SP), from the same 1‐ to 2‐mm soil size fraction. We quantified MO (nmol O 2 cm −3 s −1 ) using a microprofiler with an oxygen (OX‐100 µm) microsensor (Unisense) pre‐ and post‐38‐day incubation. Across all studied systems, there was a trend for a decrease in SP MO post‐incubation, suggesting a change in microbial metabolism to lower O 2 utilization. However, sizeable microbial O 2 consumption continued in the LP soils, further corroborated by a positive correlation between the C‐CO 2 emission rate and the post‐incubation MO , highlighting that LP provided a better physical microenvironment for the soil microbes.

Chakraborty, Poulamee [Department of Plant Soil an↗
DOE OSTI2023

Influence of Molybdenum on Rapid Solidification Microstructure and Microsegregation in Primary Ferrite Solidified Stainless Steel

Due to the widespread use and familiarity of austenitic stainless steels in many industries these alloys are often the first materials used when adapting new processing techniques. The rapid cooling and solidification rates that occur during fusion based additive manufacturing processes like powder bed fusion cause a fundamental shift in the solidification behavior of the material. While the effects that Cr and Ni have on the microstructure have been fairly well documented across a range of solidification conditions, the impact of alloying elements like Mo are not as well understood at rapid solidification rates. For this study, four custom stainless steel alloy feedstocks were made with targeted modification of the Cr and Mo concentrations to maintain a constant Cr/Ni eq ratio of ~1.7. Two-piston splat quenching was used to produce rapidly solidified samples and the solidification mode, phase, and cell size were investigated. Solidification rates were estimated to be between 0.4 and 1.5m/s. A comparison of the microsegregation and partitioning behavior of Cr, Ni and Mo in ferrite solidified material was also performed for the different alloy compositions. Variations of the Mo concentration between each feedstock showed no measurable influence on the solidification/cooling rates, solidification morphology, or the partitioning of Mo. Furthermore, higher concentrations of Mo were found to significantly increase the amount of ferrite phase in the microstructure by suppressing the ferrite to austenite massive transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Collaborative or competitive phase transformation processes in an additively manufactured-maraging steel M300

Although retained austenite is present in minor amounts in as-built additively manufactured-maraging steels, its evolution during ageing is key to controlling the final microstructure. This study investigates the relationship between austenite reversion and precipitation evolution during ageing, particularly whether these processes compete or cooperate. Using Scanning/Transmission Electron Microscopy, Atom Probe Tomography and Thermo-Calc® PRISMA simulations, the presence and evolution of retained austenite, Ni 3 Ti and Fe 7 Mo 6 intermetallic phases was characterised across different ageing conditions. Experimental results revealed the presence of non-enriched austenite in the as-built condition. Nevertheless, with increasing ageing temperature, Ni and Mo segregation became evident. High-Resolution Transmission Electron Microscopy revealed that Ni 3 Ti precipitation primarily occurred within the martensitic matrix, while Fe 7 Mo 6 nucleated preferentially at the austenite-martensite interface. PRISMA simulations indicated early and rapid precipitation in solute-enriched areas (i.e., intercellular regions), with Ni 3 Ti forming prior to Fe 7 Mo 6 . Both experimental and simulation results suggested Ni diffusion controls retained austenite growth, while Ti and Mo drive Ni 3 Ti and Fe 7 Mo 6 precipitation, respectively. The evidence reported in this work supports a both collaborative and independent phase transformation mechanism, where austenite reversion and precipitation co-evolve.

42 ENGINEERING↗