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DOE OSTI2020

Materials Data on Mo2C4NO7 by Materials Project

Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si(Mo2O7)2 by Materials Project

La3Mo4SiO14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.92 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Mo+3.75+ atoms to form distorted edge-sharing OLaMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+3.75+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa2Mo2 trigonal pyramid and edges with two OLaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NO7 by Materials Project

Mo2NO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2NO7 sheet oriented in the (1, 1, -1) direction. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.56 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.16 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.38 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.30 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.80 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. In the third N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo+4.50+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Mo by Materials Project

MoAl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.84 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with four equivalent MoAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with two equivalent AlAl8Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–3.00 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with two equivalent AlAl8Mo4 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, a faceface with one AlAl8Mo4 cuboctahedra, and faces with two equivalent MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.99 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.83 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.67 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four Mo and eight Al atoms to form distorted AlAl8Mo4 cuboctahedra that share edges with two equivalent MoAl12 cuboctahedra, faces with two equivalent AlAl8Mo4 cuboctahedra, and faces with three MoAl12 cuboctahedra. There are two shorter (2.70 Å) and one longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.89 Å. In the eighth Al site, Al is bonded in a distorted square co-planar geometry to four Mo and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.74 Å) and one longer (2.82 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to five Mo and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo3H4O17 by Materials Project

K4Mo3H4O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to two H and seven O atoms. There are one shorter (2.87 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.68–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Mo atom. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TeMo6H40(NO20)2 by Materials Project

Na4Mo6H34Te(NO19)2(H2)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen molecules, two water molecules, and one Na4Mo6H34Te(NO19)2 framework. In the Na4Mo6H34Te(NO19)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.33 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.17–2.58 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to one N and three O atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–O bond distances ranging from 1.74–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to one H and five O atoms. The Mo–H bond length is 1.68 Å. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. N is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. The N–H bond length is 1.03 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one Mo atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 2.10–2.37 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. In the third O site, O is bonded in a distorted water-like geometry to one Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo, one H, and one Te atom. In the sixth O site, O is bonded in a distorted water-like geometry to two H and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mo, one H, and one Te atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na, one Mo, and one H atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.43 Å. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two H and one O atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one H 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 Sr10Mg2Fe3(MoO6)5 by Materials Project

Sr10Mg2Fe3(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.12 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There is three shorter (1.93 Å) and three longer (1.97 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 six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+5.40+ atom to form distorted OSr4MgMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4MgMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4MgMo octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe3Co2(MoO6)5 by Materials Project

Sr10Fe3Co2(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 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 six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Co2+ atom to form distorted OSr4CoMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3As2O15 by Materials Project

Mo3As2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.71–2.20 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3O5)2 by Materials Project

BaMo6O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. There are twenty-four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.17 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.00–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the fifth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.17 Å. In the sixth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.16 Å. In the seventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the ninth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the tenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the eleventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.93–2.12 Å. In the twelfth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.14 Å. In the thirteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the fifteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the seventeenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the nineteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twentieth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the twenty-first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the twenty-second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the twenty-third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twenty-fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+ and three Mo3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V2(MoO4)6 by Materials Project

K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.89 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.92 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V4+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eight OK3NaVMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with four OKNa3VMo octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent V4+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.33+ atoms. In the tenth O2- site, O2- is bonded to one K1+, three Na1+, one V4+, and one Mo+5.33+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OKNa3VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.33+ atoms. In the twelfth O2- site, O2- is bonded to two K1+, two Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.33+ atoms. In the fifteenth O2- site, O2- is bonded to three K1+, one Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK3NaVMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe20Mo4N by Materials Project

Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.69 Å. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.70 Å. The Fe–N bond length is 1.92 Å. In the fifth Fe site, Fe is bonded to two Nd, two Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, a cornercorner with one NNd2Fe4 octahedra, edges with four FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and a faceface with one NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Mo2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. The Fe–Fe bond length is 2.40 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlMo by Materials Project

ZrMoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.26–3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are two shorter (3.26 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. The Zr–Zr bond length is 3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Zr and six Al atoms to form distorted MoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Mo4 cuboctahedra, corners with fourteen MoZr6Al6 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with four equivalent MoZr6Al2Mo4 cuboctahedra, and faces with fourteen AlZr6Al2Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.70 Å. In the second Mo site, Mo is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with eight MoZr6Al6 cuboctahedra, corners with ten AlZr6Al2Mo4 cuboctahedra, edges with two equivalent MoZr6Al2Mo4 cuboctahedra, edges with four equivalent AlZr6Al4Mo2 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with ten MoZr6Al6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.59–2.72 Å. Both Mo–Al bond lengths are 2.72 Å. In the third Mo site, Mo is bonded to six Zr, four equivalent Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with six MoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Mo4 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with eight equivalent MoZr6Al2Mo4 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. Both Mo–Al bond lengths are 2.74 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted AlZr6Al2Mo4 cuboctahedra that share corners with four equivalent AlZr6Al4Mo2 cuboctahedra, corners with eight MoZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Mo4 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with twelve MoZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Zr, two equivalent Mo, and four Al atoms to form distorted AlZr6Al4Mo2 cuboctahedra that share corners with eight AlZr6Al2Mo4 cuboctahedra, corners with ten MoZr6Al2Mo4 cuboctahedra, edges with two equivalent AlZr6Al4Mo2 cuboctahedra, edges with four equivalent MoZr6Al2Mo4 cuboctahedra, faces with eight MoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo27Se31 by Materials Project

Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the second Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fourth Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo3Se7I6 by Materials Project

Mo3TeSe7I6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3TeSe7I6 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.63 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Mo–I bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one I1- atom to form distorted face-sharing MoSe5I pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. The Mo–I bond length is 2.91 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.85 Å) and one longer (2.93 Å) Mo–I bond lengths. Te4+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 4.00 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.13 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.15 Å. In the sixth Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one I1- atom. The Se–I bond length is 3.14 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to four Se2- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3Se7Br10 by Materials Project

Mo3Te2Se7Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one Br1- atom to form distorted face-sharing MoSe5Br pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.48–2.65 Å. The Mo–Br bond length is 2.69 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Mo–Br bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.74 Å) Mo–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–2.88 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.57–2.99 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two Mo+5.33+ and one Br1- atom. The Se–Br bond length is 3.27 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two Mo+5.33+, one Se2-, and four Br1- atoms. The Se–Se bond length is 2.34 Å. There are a spread of Se–Br bond distances ranging from 3.10–3.96 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Mo+5.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Se bond length is 2.34 Å. The Se–Br bond length is 3.18 Å. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Br bond length is 3.58 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one Se2- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Te4+ and three Se2- atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Mo6CN by Materials Project

Mo6Ni4CN crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.85 Å. The Mo–C bond length is 2.10 Å. The Mo–N bond length is 2.11 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.84 Å. The Mo–C bond length is 2.09 Å. The Mo–N bond length is 2.10 Å. In the third Mo site, Mo is bonded in a bent 150 degrees geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.75–2.84 Å. Both Mo–N bond lengths are 2.09 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.72–2.84 Å. Both Mo–C bond lengths are 2.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one CMo6 octahedra, edges with two equivalent NMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. There are two shorter (2.48 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one NMo6 octahedra, edges with two equivalent CMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. The Ni–Ni bond length is 2.48 Å. C is bonded to six Mo atoms to form distorted CMo6 octahedra that share corners with two equivalent CMo6 octahedra, corners with four equivalent NMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°. N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with two equivalent NMo6 octahedra, corners with four equivalent CMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°.

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