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DOE OSTI2020

Materials Data on CoMo by Materials Project

CoMo is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Co atoms. There are one shorter (2.65 Å) and three longer (2.85 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.70–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Mo and nine equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–2.85 Å. There are three shorter (2.75 Å) and six longer (2.91 Å) Mo–Co bond lengths. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.52–3.04 Å. All Mo–Co bond lengths are 2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are three shorter (3.02 Å) and three longer (3.05 Å) Mo–Mo bond lengths. All Mo–Co bond lengths are 2.60 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.65 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the seventh Mo site, Mo is bonded to six equivalent Mo and six equivalent Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo4Mo8 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo4Mo8 cuboctahedra. All Mo–Co bond lengths are 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to eight Mo and four equivalent Co atoms to form distorted CoCo4Mo8 cuboctahedra that share corners with two equivalent MoCo6Mo6 cuboctahedra, corners with thirteen CoCo4Mo8 cuboctahedra, edges with five CoCo4Mo8 cuboctahedra, faces with three equivalent MoCo6Mo6 cuboctahedra, and faces with ten equivalent CoCo4Mo8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.43 Å) Co–Co bond lengths. In the second Co site, Co is bonded to seven Mo and five Co atoms to form CoCo5Mo7 cuboctahedra that share corners with fifteen CoCo4Mo8 cuboctahedra, edges with five CoCo5Mo7 cuboctahedra, and faces with thirteen CoCo5Mo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.41 Å. In the third Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo5Mo7 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo5Mo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni7(Mo3P2)3 by Materials Project

Ni7(Mo3P2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to two Mo, five Ni, and four P atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.60–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.50–2.58 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to five Mo, four Ni, and four P atoms. There are a spread of Mo–Mo bond distances ranging from 2.90–3.00 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.94 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.58 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to three Mo, four Ni, and four P atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.61–2.75 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to four Mo, five Ni, and four P atoms. Both Mo–Mo bond lengths are 2.83 Å. There are a spread of Mo–Ni bond distances ranging from 2.69–2.99 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.59 Å. In the fifth Mo site, Mo is bonded in a distorted octahedral geometry to eight Mo and six P atoms. There are a spread of Mo–P bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Mo and three P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.22 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted linear geometry to six Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.24 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Mo and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mo15Se19 by Materials Project

Na3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.54 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Na–Se bond distances ranging from 2.74–3.08 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.65 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.53–2.71 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one NaSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–Se bond distances ranging from 2.51–2.70 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one NaSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.79 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Na1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mo15S19 by Materials Project

Li5Mo15S19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.23 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. There are nine inequivalent Mo+2.20+ sites. In the first Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the second Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the third Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fourth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the eighth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the ninth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.20+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.20+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mo15Se19 by Materials Project

Li3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.32 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.62–2.82 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.60 Å) and three longer (2.61 Å) Mo–Se bond lengths. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Li1+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InMo15Se19 by Materials Project

K2Mo15InSe19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.66 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. All Mo–Se bond lengths are 2.60 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.61–2.67 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.52–2.75 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. In1+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–3.06 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one In1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one In1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one In1+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four Mo+2.33+, and one In1+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Pb3Se19 by Materials Project

Mo15Pb3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mo–Se bond distances ranging from 2.51–2.76 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–Se bond distances ranging from 2.51–2.72 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.62–2.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.83–3.56 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form distorted PbSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Pb–Se bond distances ranging from 2.88–3.14 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.13+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Mo by Materials Project

MoZn7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded to twelve Zn atoms to form MoZn12 cuboctahedra that share corners with twelve equivalent MoZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, and faces with eighteen ZnZn10Mo2 cuboctahedra. All Mo–Zn bond lengths are 2.76 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with twenty-four ZnZn10Mo2 cuboctahedra, faces with six equivalent MoZn12 cuboctahedra, and faces with twelve ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eighth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the tenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the eleventh Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twelfth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the thirteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fifteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the nineteenth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn12 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twentieth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-first Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the twenty-second Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. All Zn–Zn bond lengths are 2.76 Å. In the twenty-third Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the twenty-fourth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn10Mo2 cuboctahedra. In the twenty-fifth Zn site, Zn is bonded to two equivalent Mo and ten Zn atoms to form distorted ZnZn10Mo2 cuboctahedra that share corners with twelve ZnZn10Mo2 cuboctahedra, edges with four equivalent MoZn12 cuboctahedra, edges with twenty ZnZn10Mo2 cuboctahedra, faces with two equivalent MoZn12 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Zn–Mo bond lengths are 2.76 Å. Both Zn–Zn bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(PO4)3 by Materials Project

Mo2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.08 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3O13 by Materials Project

Mo2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.25 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.13 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.13 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.24 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(Mo6S7)8 by Materials Project

K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.70 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.92 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.97 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.44–3.11 Å. In the seventh Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.47 Å. In the eighth Mo site, Mo is bonded to four S atoms to form distorted corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second S site, S is bonded in a 6-coordinate geometry to two K and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to two equivalent K and three Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the eighth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Mo atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Mo atoms. In the eleventh S site, S is bonded in a 4-coordinate geometry to one K and three equivalent Mo atoms. In the twelfth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4P5O24 by Materials Project

Mo4P5O24 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.19 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.10 Å. In the third Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.22 Å. In the fourth Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr9Fe5(MoO6)5 by Materials Project

NaSr9Fe5(MoO6)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.04 Å. There are nine 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 two SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.04 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.02 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mo–O bond distances ranging from 1.92–2.12 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 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 six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mo–O bond distances ranging from 1.93–2.09 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third 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 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the fourth 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 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sr2+, and two Mo+5.20+ atoms to form distorted corner-sharing ONa2Sr2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, 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 ninth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, 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 tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, 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 thirteenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, 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 fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mo bond length is 2.02 Å. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Sr2+, one Mo+5.20+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Sr bond lengths are 2.82 Å. The O–Mo bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6Rh3N2 by Materials Project

Mo6FeRh3N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Rh, and two equivalent N atoms. The Mo–Fe bond length is 2.83 Å. There are a spread of Mo–Rh bond distances ranging from 2.77–2.92 Å. Both Mo–N bond lengths are 2.13 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two equivalent N atoms. There are one shorter (2.74 Å) and one longer (2.94 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.73–2.89 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.73 Å. There are a spread of Mo–Rh bond distances ranging from 2.79–2.96 Å. Both Mo–N bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.81 Å) and one longer (2.86 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.77–2.82 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.80–2.91 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.89 Å. There are a spread of Mo–Rh bond distances ranging from 2.76–2.98 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Rh atoms to form distorted FeMo9Rh3 cuboctahedra that share corners with two equivalent FeMo9Rh3 cuboctahedra, corners with four equivalent RhMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, faces with four equivalent RhMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to nine Mo and three Rh atoms to form RhMo9Rh3 cuboctahedra that share corners with two equivalent RhMo9Rh3 cuboctahedra, corners with four equivalent FeMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhMo9Rh3 cuboctahedra, faces with four equivalent FeMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. All Rh–Rh bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to nine Mo, one Fe, and two equivalent Rh atoms. In the third Rh site, Rh is bonded in a 2-coordinate geometry to nine Mo, two equivalent Fe, and one Rh atom. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeMo9Rh3 cuboctahedra, edges with two equivalent RhMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one RhMo9Rh3 cuboctahedra, edges with two equivalent FeMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3(Mo3N)2 by Materials Project

FeNi3(Mo3N)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Ni, and two equivalent N atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.85 Å. Both Mo–N bond lengths are 2.09 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two equivalent N atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.74–2.79 Å. Both Mo–N bond lengths are 2.09 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Ni, and two N atoms. The Mo–Fe bond length is 2.78 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–2.83 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two N atoms. There are one shorter (2.69 Å) and one longer (2.86 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.74–2.80 Å. Both Mo–N bond lengths are 2.09 Å. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two N atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Mo–Fe bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.76–2.85 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Ni, and two N atoms. The Mo–Fe bond length is 2.86 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–2.82 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Ni atoms to form FeNi3Mo9 cuboctahedra that share corners with two equivalent FeNi3Mo9 cuboctahedra, corners with thirteen NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Ni bond lengths. There are three 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 four equivalent FeNi3Mo9 cuboctahedra, corners with eleven NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent FeNi3Mo9 cuboctahedra, faces with six NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to nine Mo, one Fe, and two equivalent Ni atoms to form NiFeNi2Mo9 cuboctahedra that share corners with five equivalent FeNi3Mo9 cuboctahedra, corners with ten NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. In the third Ni site, Ni is bonded to nine Mo, two equivalent Fe, and one Ni atom to form NiFe2NiMo9 cuboctahedra that share corners with four equivalent FeNi3Mo9 cuboctahedra, corners with eleven NiNi3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, faces with eight NiNi3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeNi3Mo9 cuboctahedra, edges with five NiNi3Mo9 cuboctahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, and faces with six NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent FeNi3Mo9 cuboctahedra, edges with four NiNi3Mo9 cuboctahedra, faces with two equivalent FeNi3Mo9 cuboctahedra, and faces with six NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni(Mo3N)2 by Materials Project

Fe3Ni(Mo3N)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.75 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.87 Å. There are one shorter (2.78 Å) and one longer (2.82 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.84 Å. The Mo–Ni bond length is 2.77 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.86 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Mo–Ni bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.86 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Ni, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–2.85 Å. The Mo–Ni bond length is 2.84 Å. Both Mo–N bond lengths are 2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent NiFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Ni atom to form FeFe2NiMo9 cuboctahedra that share corners with five equivalent NiFe3Mo9 cuboctahedra, corners with ten FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Ni bond length is 2.50 Å. In the third Fe site, Fe is bonded to nine Mo, one Fe, and two equivalent Ni atoms to form FeFeNi2Mo9 cuboctahedra that share corners with four equivalent NiFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ni bond lengths. Ni is bonded to nine Mo and three Fe atoms to form NiFe3Mo9 cuboctahedra that share corners with two equivalent NiFe3Mo9 cuboctahedra, corners with thirteen FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one NiFe3Mo9 cuboctahedra, edges with five FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent NiFe3Mo9 cuboctahedra, edges with four FeFe3Mo9 cuboctahedra, faces with two equivalent NiFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6RhN2 by Materials Project

Mo6Fe3RhN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Rh, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.84 Å. The Mo–Rh bond length is 2.79 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Rh, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.90 Å. There are one shorter (2.77 Å) and one longer (2.82 Å) Mo–Rh bond lengths. Both Mo–N bond lengths are 2.10 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Rh, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.66–2.83 Å. The Mo–Rh bond length is 2.80 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 four Fe, two equivalent Rh, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.76–2.88 Å. There are one shorter (2.79 Å) and one longer (2.86 Å) Mo–Rh bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Rh, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.73–3.00 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mo–Rh bond lengths. Both Mo–N bond lengths are 2.09 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Rh, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.79 Å. The Mo–Rh bond length is 2.84 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent RhFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four equivalent RhFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.44 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Rh atom to form distorted FeFe2Mo9Rh cuboctahedra that share corners with five equivalent RhFe3Mo9 cuboctahedra, corners with ten FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Rh bond length is 2.55 Å. In the third Fe site, Fe is bonded to nine Mo, one Fe, and two equivalent Rh atoms to form distorted FeFeMo9Rh2 cuboctahedra that share corners with four equivalent RhFe3Mo9 cuboctahedra, corners with eleven FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. Both Fe–Rh bond lengths are 2.54 Å. Rh is bonded to nine Mo and three Fe atoms to form distorted RhFe3Mo9 cuboctahedra that share corners with two equivalent RhFe3Mo9 cuboctahedra, corners with thirteen FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhFe3Mo9 cuboctahedra, faces with eight FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one RhFe3Mo9 cuboctahedra, edges with five FeFe3Mo9 cuboctahedra, faces with two equivalent RhFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–26°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent RhFe3Mo9 cuboctahedra, edges with four FeFe3Mo9 cuboctahedra, faces with two equivalent RhFe3Mo9 cuboctahedra, and faces with six FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Mo3 by Materials Project

Mo3Al2 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to four Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.54–2.78 Å. There are a spread of Mo–Al bond distances ranging from 2.70–3.20 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to three Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.76–2.94 Å. There are a spread of Mo–Al bond distances ranging from 2.66–3.00 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and eight Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–2.96 Å. There are a spread of Mo–Al bond distances ranging from 2.69–3.41 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are one shorter (2.57 Å) and one longer (2.75 Å) Mo–Mo bond lengths. There are a spread of Mo–Al bond distances ranging from 2.72–3.00 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.89 Å. In the sixth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.68–3.06 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the second Al site, Al is bonded to ten Mo and two Al atoms to form a mixture of distorted face and corner-sharing AlAl2Mo10 cuboctahedra. The Al–Al bond length is 2.71 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to ten Mo and two Al atoms. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. The Al–Al bond length is 2.97 Å.

36 MATERIALS SCIENCE↗