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DOE OSTI2020

Materials Data on K2Mo3SO17 by Materials Project

K2Mo3SO17 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 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are three 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 1.72–2.40 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 1.72–2.39 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 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen 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 distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Te(Mo3O23)2 by Materials Project

Pr2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Pr2Te(MoO7)6 sheet oriented in the (0, 0, 1) direction. In the Pr2Te(MoO7)6 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.21–2.80 Å. There are three 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 1.72–2.59 Å. In the second 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 1.71–2.55 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 1.72–2.38 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.12 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. The O–O bond length is 1.41 Å. In the sixth 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 seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mo, one Te, and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeMo6(H22O23)2 by Materials Project

Na6Mo6Te(H22O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. There are three 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 1.74–2.35 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 1.74–2.33 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 1.74–2.33 Å. There are twenty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two 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 linear geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twenty-second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9FeMo4 by Materials Project

Zr9Mo4Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.13 Å. The Zr–Fe bond length is 2.59 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.12 Å. The Zr–Fe bond length is 2.59 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.70 Å. In the third Mo site, Mo is bonded to six Zr and six Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMo6I2O25 by Materials Project

BaMo6O25I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.75–2.24 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 1.74–2.36 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 1.74–2.30 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.09 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Mo and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Mo atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one I atom. The O–I bond length is 2.06 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a water-like geometry to one Mo and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Mo atom. In the eleventh O site, O is bonded in a distorted linear geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Ba atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. I is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg4(MoO4)6 by Materials Project

Na3Mg4(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Na, one Mg, and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(Mo3O16)2 by Materials Project

Na3Co(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are three 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 1.74–2.58 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 1.72–2.49 Å. In the third 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 1.74–2.37 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeMo6(H6O7)6 by Materials Project

Ce2Mo6Te(H14O19)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one Ce2Mo6Te(H14O19)2 framework. In the Ce2Mo6Te(H14O19)2 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.73 Å. There are three 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 1.74–2.35 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 1.74–2.33 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 1.74–2.34 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the seventh O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(MoO2)4 by Materials Project

K(MoO2)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.08–3.25 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.27 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(Mo2S3)3 by Materials Project

Ba2(Mo2S3)3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.44–3.77 Å. There are four inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.58 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.55 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.55 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Mo+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to six Mo+2.33+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(MoS2)2 by Materials Project

Cr(MoS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mo–S bond distances ranging from 2.37–2.64 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.45–2.51 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.45–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Mo6 by Materials Project

Co7Mo6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and six equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.74–3.03 Å. There are three shorter (2.65 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the second Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Co atoms. There are one shorter (2.63 Å) and three longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.70–2.87 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. The Mo–Mo bond length is 2.54 Å. All Mo–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to seven Mo and five Co atoms to form a mixture of corner, edge, and face-sharing CoCo5Mo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.40 Å. In the second Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo5Mo7 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo5Mo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22Mo5 by Materials Project

Al22Mo5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.96 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with six AlAl9Mo3 cuboctahedra, edges with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.92 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with six MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.88 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mo and three Al atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.82 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.80 Å. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the seventh Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are one shorter (2.86 Å) and two longer (2.88 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four equivalent Mo and one Al atom. The Al–Al bond length is 2.72 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with seven AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four MoAl12 cuboctahedra. The Al–Al bond length is 2.87 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Mo6 by Materials Project

Fe7Mo6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.66 Å) and three longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.66–2.87 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and six equivalent Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.75–3.03 Å. There are three shorter (2.68 Å) and three longer (2.71 Å) Mo–Fe bond lengths. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Fe atoms. The Mo–Mo bond length is 2.52 Å. All Mo–Fe bond lengths are 2.60 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of edge, face, and corner-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.39 Å. In the second Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with twelve equivalent FeFe5Mo7 cuboctahedra, edges with six equivalent FeFe6Mo6 cuboctahedra, and faces with eighteen equivalent FeFe5Mo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)4 by Materials Project

Zn(MoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the third Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the fourth Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. Zn2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+3.50+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Mo+3.50+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er8Mn3Mo5O28 by Materials Project

Er8Mo5Mn3O28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.55 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MoO6 octahedra, edges with two MoO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–O bond distances ranging from 2.24–2.47 Å. In the fourth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three MoO6 octahedra, an edgeedge with one MoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.65 Å. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Mo+5.20+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with seven OEr3Mn tetrahedra and edges with three OEr3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Mo+5.20+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Mo+5.20+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Mo+5.20+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with seven OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the fourteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd by Materials Project

PdMo is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with twelve MoMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve equivalent PdMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the second Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. In the third Mo site, Mo is bonded to six equivalent Mo and six Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with five equivalent PdMo6Pd10 cuboctahedra, corners with twelve MoMo6Pd6 cuboctahedra, edges with ten PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.82 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Mo and six equivalent Pd atoms to form PdMo6Pd6 cuboctahedra that share corners with twelve PdMo6Pd6 cuboctahedra, edges with twelve MoMo6Pd6 cuboctahedra, edges with twelve PdMo6Pd6 cuboctahedra, faces with six equivalent PdMo6Pd6 cuboctahedra, and faces with twelve MoMo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Mo and ten equivalent Pd atoms to form PdMo6Pd10 cuboctahedra that share corners with ten MoMo6Pd6 cuboctahedra, corners with twelve PdMo6Pd6 cuboctahedra, edges with eight MoMo6Pd6 cuboctahedra, edges with sixteen PdMo6Pd6 cuboctahedra, faces with sixteen equivalent PdMo6Pd10 cuboctahedra, and faces with eighteen MoMo6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Te2Mo)2 by Materials Project

Re(MoTe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.91 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.86 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.75–2.87 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.88 Å. In the second Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.90 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.50+ and two Re3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms.

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