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Materials Data on MgVFeMo3O14 by Materials Project

MgVMo3FeO14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five MoO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of V–O bond distances ranging from 1.64–1.88 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Mo–O bond distances ranging from 1.72–1.90 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and an edgeedge with one MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. 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 linear geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Mo2O5 by Materials Project

Mo2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the second Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the fourth Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4Mo4O19 by Materials Project

Mo4Co4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.23 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.23 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.18 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+3.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Co+3.50+ and one O2- atom. The O–O bond length is 2.84 Å. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Co+3.50+ and one O2- atom. The O–O bond length is 3.03 Å. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Mo4O19 by Materials Project

Mo4Ni4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.15 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.15 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.88 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.97 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, two Ni+3.50+, and one O2- atom. The O–O bond length is 3.09 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTl2(MoO5)2 by Materials Project

Tl2UO2(MoO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.39 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiMoO4 by Materials Project

LiKMoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six MoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–74°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. All Mo–O bond lengths are 1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo2O3)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li(MoO7)2 by Materials Project

Na3Li(MoO7)2 crystallizes in the monoclinic Cc 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 distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees 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 Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mo2O5 by Materials Project

Na2Mo2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.80 Å. There are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and a cornercorner with one MoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mo–O bond distances ranging from 2.00–2.16 Å. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form distorted MoO4 trigonal pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.87–2.07 Å. In the third Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Mo4+ atoms to form distorted ONa4Mo2 octahedra that share corners with two equivalent ONa4Mo2 octahedra, corners with two equivalent ONa2Mo2 tetrahedra, corners with two equivalent ONa2Mo2 trigonal pyramids, and edges with two equivalent ONa4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Mo4+ atoms to form ONa2Mo2 trigonal pyramids that share corners with four equivalent ONa4Mo2 octahedra and corners with two equivalent ONa2Mo2 tetrahedra. The corner-sharing octahedra tilt angles range from 39–68°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Mo4+ atoms to form distorted ONa2Mo2 tetrahedra that share corners with four equivalent ONa4Mo2 octahedra and corners with two equivalent ONa2Mo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–O bond distances ranging from 1.87–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Tl2Mo3O16 by Materials Project

U2Mo3Tl2O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.59 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2Mo3O16 by Materials Project

Rb2U2Mo3O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.41 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Tl10Mo12PbO48 by Materials Project

Hf3Mo12Tl10PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (3.06 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.52 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Tl1+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3FeMo4O15 by Materials Project

Cs3Mo4FeO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.71 Å. There are four 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 1.75–2.53 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6O17 by Materials Project

NaMo6O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.53 Å. There are six inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.11 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mo–O bond distances ranging from 1.75–1.81 Å. In the fifth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the sixth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo13O33 by Materials Project

Mo13O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Mo+5.08+ sites. In the first Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 1.82–2.23 Å. In the second Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mo–O bond distances ranging from 1.90–2.18 Å. In the third Mo+5.08+ site, Mo+5.08+ 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 0–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.18 Å. In the fourth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.19 Å. In the fifth Mo+5.08+ site, Mo+5.08+ 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 6–32°. There are a spread of Mo–O bond distances ranging from 1.78–2.19 Å. In the sixth Mo+5.08+ site, Mo+5.08+ 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 2–31°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. In the seventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.17 Å. In the eighth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. In the ninth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. In the tenth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the eleventh Mo+5.08+ site, Mo+5.08+ 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 0–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.10 Å. In the twelfth Mo+5.08+ site, Mo+5.08+ 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 1–28°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the thirteenth Mo+5.08+ site, Mo+5.08+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Mo–O bond lengths are 1.79 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3FeMo4O15 by Materials Project

Rb3Mo4FeO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are four 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 1.75–2.58 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MoO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗