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Materials Data on Bi28Mo2O47 by Materials Project

Mo2Bi28O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo5+ site, Mo5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–1.90 Å. There are twenty-eight 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 2.14–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.70 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 2.32–2.91 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 2.16–2.80 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 2.24–2.84 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 2.14–2.96 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the eighth 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 2.13–2.70 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the tenth 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 2.26–2.84 Å. In the eleventh 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 2.15–2.95 Å. In the twelfth 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 2.36–2.79 Å. In the thirteenth 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 2.33–2.84 Å. In the fourteenth 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 2.13–2.73 Å. In the fifteenth 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 2.29–2.83 Å. In the sixteenth 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 2.26–2.86 Å. In the seventeenth 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 2.14–2.77 Å. In the eighteenth 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 nineteenth 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 2.14–2.99 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. In the twenty-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 2.27–2.84 Å. In the twenty-second 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 2.28–2.85 Å. In the twenty-third Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. In the twenty-fourth 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 2.34–2.82 Å. In the twenty-fifth 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 2.26–2.89 Å. In the twenty-sixth 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 2.16–2.75 Å. In the twenty-seventh 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 2.14–3.12 Å. In the twenty-eighth 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 2.28–2.87 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ 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 in a 4-coordinate geometry to four Bi3+ atoms. 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. 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 in a 4-coordinate geometry to four Bi3+ atoms. 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four 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 in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. 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 Mo5+ and four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Bi3+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mo5O18 by Materials Project

Gd2Mo5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.54 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Mo5O18 by Materials Project

Eu2Mo5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa3Mo2H18O17 by Materials Project

RbNa3Mo2H18O17 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two RbNa3Mo2H18O17 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MoO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. 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 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMoH6NO5 by Materials Project

LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2(MoO5)2 by Materials Project

KMn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Mo2O11 by Materials Project

Ta2Mo2O11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ta2Mo2O11 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (2.06 Å) Ta–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo5N4O17 by Materials Project

Mo5NO16N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, two nitroxyl molecules, and one Mo5NO16 cluster. In the Mo5NO16 cluster, there are five 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 1.70–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) N–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. 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 single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2MoSeO7 by Materials Project

MoCu2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–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 distorted single-bond geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SmMoPO8 by Materials Project

K2SmMoPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.37–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids and edges with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuMoO5 by Materials Project

NaMoCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mo6+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Al6MoO16 by Materials Project

Sr4MoAl6O16 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with two equivalent MoO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, and edges with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with eight equivalent SrO8 hexagonal bipyramids. All Mo–O bond lengths are 1.80 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo6(NO6)4 by Materials Project

Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven 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 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Nb4MoO20 by Materials Project

Ba7Nb4MoO20 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (2.91 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are three shorter (2.82 Å) and nine longer (2.99 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MoO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four NbO6 octahedra. There are nine shorter (3.00 Å) and three longer (3.08 Å) Ba–O bond lengths. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.90 Å) and three longer (2.23 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.25 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.02 Å) and three longer (2.06 Å) Nb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra. All Mo–O bond lengths are 1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Mo2NO10 by Materials Project

Mo2Mn2NO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (3.05 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Mn+5.50+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Mn+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnMoO5 by Materials Project

NaMoZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.30 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Mo, and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(MoO5)2 by Materials Project

Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMoO5 by Materials Project

RbLiMoO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Mo atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Li, and one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Li atom.

36 MATERIALS SCIENCE↗