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DOE OSTI2020

Materials Data on Zr3SiMo8 by Materials Project

Zr3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6O17 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3SiMo8 by Materials Project

Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are three shorter (3.00 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.26 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.09 Å) and nine longer (3.13 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 3.09–3.14 Å. The Hf–Si bond length is 3.19 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Si atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with twelve MoHf4Si2Mo6 cuboctahedra, edges with six equivalent MoHf3Si3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.64 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.14 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5SiMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Si3Mo6 cuboctahedra. There are three shorter (2.67 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Si atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf5SiMo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.09 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Si atom to form MoHf5SiMo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf4Si2Mo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.06 Å. Si is bonded in a 1-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3GeMo8 by Materials Project

Hf3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Hf–Mo bond distances ranging from 3.03–3.14 Å. All Hf–Ge bond lengths are 3.27 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.10 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. The Hf–Ge bond length is 3.22 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Ge atoms to form MoHf3Ge3Mo6 cuboctahedra that share corners with twelve MoHf4Ge2Mo6 cuboctahedra, edges with six equivalent MoHf3Ge3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) Mo–Mo bond lengths. All Mo–Ge bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5GeMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Ge3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Ge atoms to form MoHf4Ge2Mo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf5GeMo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Ge bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Ge atom to form MoHf5GeMo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf4Ge2Mo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Ge bond length is 3.09 Å. Ge is bonded in a 4-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(MoO2)12 by Materials Project

Li11(MoO2)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.19–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.22–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.22–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.16–2.34 Å. There are six inequivalent Mo+3.08+ sites. In the first Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.22 Å. In the second Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 2.14–2.21 Å. In the third Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fourth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 2.17–2.21 Å. In the fifth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mo–O bond distances ranging from 2.17–2.23 Å. In the sixth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two equivalent OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, edges with seven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with nine OLi3Mo3 octahedra, and edges with three OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with five OLi3Mo3 octahedra, corners with four OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo8P5 by Materials Project

Mo8P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded to five P atoms to form distorted edge-sharing MoP5 square pyramids. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.64 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.53 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.42–2.46 Å. In the fifth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.56 Å. In the sixth Mo site, Mo is bonded in a distorted L-shaped geometry to two equivalent P atoms. Both Mo–P bond lengths are 2.43 Å. In the seventh Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.40–2.51 Å. In the eighth Mo site, Mo is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.44 Å) and one longer (2.63 Å) Mo–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the fourth P site, P is bonded in a 6-coordinate geometry to six Mo atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5VMo7O24 by Materials Project

K3Na5VMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. In the second 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 equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.79–2.87 Å. There are four 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 equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 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 equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 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, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.84 Å. V2+ is bonded to six O2- atoms to form VO6 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 0–1°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ 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 0–1°. There are a spread of Mo–O bond distances ranging from 2.04–2.07 Å. In the second Mo+5.43+ site, Mo+5.43+ 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 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the third Mo+5.43+ site, Mo+5.43+ 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 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. In the fourth Mo+5.43+ site, Mo+5.43+ 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 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the second O2- site, O2- is bonded to one K1+, three Na1+, and two Mo+5.43+ atoms to form distorted OKNa3Mo2 octahedra that share corners with eight OK2Na2Mo2 octahedra and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V2+, and one Mo+5.43+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.43+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with three OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. In the ninth O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the eleventh O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the thirteenth O2- site, O2- is bonded to three K1+, one Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK3NaVMo octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V2+, and one Mo+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te13Mo12 by Materials Project

Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Si2Mo3 by Materials Project

Al4Mo3Si2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.79 Å. There are two shorter (2.77 Å) and one longer (2.81 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three Si atoms. There are a spread of Mo–Al bond distances ranging from 2.67–2.81 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a distorted q6 geometry to eight Al and two equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.81 Å. Both Mo–Si bond lengths are 2.61 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five Mo, two Al, and three equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. There are a spread of Al–Si bond distances ranging from 2.75–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two equivalent Si atoms. There are one shorter (2.73 Å) and two longer (2.81 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.62 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to five Mo, four Al, and one Si atom. The Al–Si bond length is 2.57 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms. There are one shorter (2.68 Å) and two longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Mo and five Al atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3O13 by Materials Project

Mo2P3O13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo2P3O13 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.29–2.23 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.17–2.48 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.71 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.37–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.19–2.22 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.87–2.23 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.82–2.11 Å. In the fourth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.23 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.92–2.08 Å. In the sixth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.91–2.16 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.64 Å) and one longer (1.90 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.09 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.42 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.46 Å. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo+5.50+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mo4O16F by Materials Project

K3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. The K–F bond length is 2.60 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.18 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. The Mo–F bond length is 1.98 Å. In the second 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 1.74–2.46 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 1.75–2.45 Å. In the fourth 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 1.73–2.37 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three K and one Mo 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 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. F is bonded in a bent 150 degrees geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni5(Mo2As3)6 by Materials Project

Ni5(Mo2As3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mo–As bond distances ranging from 2.55–2.64 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Mo–As bond distances ranging from 2.50–2.62 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Mo–As bond distances ranging from 2.52–2.61 Å. In the fourth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.54–2.66 Å. In the fifth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.52–2.63 Å. In the sixth Mo+3.67+ site, Mo+3.67+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, a faceface with one MoAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–As bond distances ranging from 2.53–2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with two equivalent NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, and faces with two MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ni–As bond distances ranging from 2.40–2.47 Å. In the second Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight equivalent MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent MoAs6 octahedra, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are two shorter (2.42 Å) and four longer (2.48 Å) Ni–As bond lengths. In the third Ni2+ site, Ni2+ is bonded to six As3- atoms to form NiAs6 octahedra that share corners with four NiAs6 octahedra, corners with eight MoAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four MoAs6 octahedra, and faces with two MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ni–As bond distances ranging from 2.34–2.63 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to three Mo+3.67+ and two equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Mo+3.67+ and three Ni2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to three Mo+3.67+ and three Ni2+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.67+ and one Ni2+ atom. In the seventh As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+3.67+ and one As3- atom. The As–As bond length is 2.89 Å. In the eighth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.67+ and two equivalent Ni2+ atoms. In the ninth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.67+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Mo7O34 by Materials Project

K6Mo7O34 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.23 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 2.66–3.38 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to seven O atoms to form distorted MoO7 pentagonal bipyramids that share a cornercorner with one OK2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. In the second 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 1.78–2.37 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 1.75–2.32 Å. In the fourth 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 1.75–2.33 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to two K, one Mo, and one O atom to form distorted OK2MoO tetrahedra that share a cornercorner with one MoO7 pentagonal bipyramid, a cornercorner with one OK2MoO tetrahedra, and a cornercorner with one OMo4 trigonal pyramid. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a water-like geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifth O site, O is bonded to four Mo atoms to form distorted OMo4 trigonal pyramids that share a cornercorner with one OK2MoO tetrahedra and a cornercorner with one OMo4 trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Mo atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.31 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two K atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Mo7H18O35 by Materials Project

K6Mo7H18O35 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the third K site, K is bonded in a 2-coordinate geometry to two H and nine O atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.75–3.38 Å. In the fourth K site, K is bonded in a 10-coordinate geometry to two equivalent H and eight O atoms. Both K–H bond lengths are 2.98 Å. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. There are four inequivalent Mo sites. In the first 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 1.78–2.36 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 1.75–2.43 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 1.74–2.31 Å. In the fourth 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 1.75–2.33 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to 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 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 (1.68 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a water-like geometry to three K and two H atoms. In the second 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 third O site, O is bonded to four Mo atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fourth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted water-like geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a water-like geometry to three K and two H atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Mo atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4Ir by Materials Project

Mo4Ir is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with twelve MoMo9Ir3 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.90 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.78–2.92 Å. In the fifth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo9Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40Mo8S by Materials Project

Mo8Ga40S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.83 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.81 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.82 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.81 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 2.82 Å. The Ga–S bond length is 2.35 Å. In the third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 3.03 Å. The Ga–S bond length is 2.36 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and eight Ga atoms. There are two shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and four Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.79 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.78 Å. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ga–Ga bond lengths. S is bonded in a square co-planar geometry to four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mo6(P5O19)2 by Materials Project

Cs3Mo6P10O38 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.72 Å. There are three inequivalent Mo+3.83+ sites. In the first Mo+3.83+ site, Mo+3.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.92–2.11 Å. In the second Mo+3.83+ site, Mo+3.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.90–2.12 Å. In the third Mo+3.83+ site, Mo+3.83+ 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 2.06–2.14 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. 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 27–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 40–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. 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 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifth 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 7–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Mo+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.83+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo+3.83+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom.

36 MATERIALS SCIENCE↗