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DOE OSTI2020

Materials Data on K10Hf3Mo12PbO48 by Materials Project

K10Hf3Mo12PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.18 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.42 Å. 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 2.08 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 (2.05 Å) and three longer (2.11 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 a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second 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 37–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 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 bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10CoMo7O27 by Materials Project

K10Mo7CoO27 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.96 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.42 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the fifth 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 2.74–3.30 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.20 Å. There are five 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnMoO4 by Materials Project

MnMoO4 crystallizes in the monoclinic C2/m 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There is two shorter (1.77 Å) and two longer (1.84 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to one Mo6+ and three Mn2+ atoms to form distorted edge-sharing OMn3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co5Mo4(ClO4)4 by Materials Project

Na2Mo4Co5(O4Cl)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are two shorter (3.02 Å) and two longer (3.16 Å) Na–Cl 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 six equivalent CoClO5 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. 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 corners with five CoCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form CoCl4O2 octahedra that share corners with four equivalent CoClO5 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Co–O bond lengths are 2.04 Å. All Co–Cl bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to five O2- and one Cl1- atom to form CoClO5 octahedra that share a cornercorner with one CoCl4O2 octahedra, corners with five MoO4 tetrahedra, and edges with two equivalent CoClO5 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. The Co–Cl bond length is 2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LiMo2(H6O7)2 by Materials Project

Na3LiMo2(H6O7)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.94 Å) and three longer (1.97 Å) Li–O bond length. 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 three equivalent NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.81 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 six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.79 Å) and three longer (1.81 Å) Mo–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Li1+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Mo4O15 by Materials Project

Dy2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form DyO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.27–2.38 Å. 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 equivalent DyO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2Mo5O16 by Materials Project

Na2In2Mo5O16 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 6-coordinate geometry to six O2- atoms. There are three shorter (2.55 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.22 Å) and three longer (2.45 Å) Na–O bond lengths. There are four inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.73 Å) and three longer (1.85 Å) Mo–O bond length. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four InO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 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 InO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.76 Å) and three longer (1.83 Å) Mo–O bond length. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.19 Å) and three longer (2.20 Å) In–O bond lengths. In the second In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.18 Å) and three longer (2.26 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.20+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.20+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+5.20+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo+5.20+ and one In2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+5.20+ and one In2+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two Mo+5.20+, and one In2+ atom to form a mixture of distorted edge and corner-sharing ONaInMo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+, two equivalent Mo+5.20+, and one In2+ atom to form a mixture of distorted edge and corner-sharing ONaInMo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mo4O15 by Materials Project

Y2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. 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 equivalent YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Mo4O15 by Materials Project

Nd2Mo4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with six MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.79 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 a cornercorner with one NdO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mo4O15 by Materials Project

Er2.0Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form ErO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. 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 equivalent ErO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mo4O15 by Materials Project

Tm2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. 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 equivalent TmO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent TmO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe2Mo2H3O10 by Materials Project

NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. 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 three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3MoSO9 by Materials Project

MoCu3SO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 3–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three equivalent SO4 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 1.88–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.56 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 two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.91–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mo4O15 by Materials Project

Lu2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form LuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.33 Å. 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 equivalent LuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent LuO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Fe4Mo3O20 by Materials Project

Fe4V2Mo3O20 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There is two shorter (1.70 Å) and two longer (1.82 Å) V–O bond length. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There is two shorter (1.78 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. 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 three VO4 tetrahedra, corners with three MoO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrMoO7 by Materials Project

VMoCrO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeMoO7 by Materials Project

FeVMoO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14MoO24 by Materials Project

Bi14MoO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.09 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.89 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.87 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗