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DOE OSTI2020

Materials Data on K4Na4VMo7O20 by Materials Project

K4Na4VMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.52 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.48 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.69–2.52 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.50 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.57–3.17 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.66–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.62–3.07 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.76 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.60–3.13 Å. In the tenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.50 Å) K–O bond lengths. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.91–2.55 Å. In the twelfth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.01–2.52 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.85–2.55 Å. In the fourteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.01–3.25 Å. In the fifteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) K–O bond lengths. In the sixteenth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.86–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.25 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.34 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.47–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.49–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (2.16 Å) Na–O bond length. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.81–2.92 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.89 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.88 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.99 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.69 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.71–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.88 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.90–2.81 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.62 Å. In the third V2+ site, V2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.93 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.31 Å) Mo–O bond lengths. In the third Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.40 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.34 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.07 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.08 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.09 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.44 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.61 Å. In the nineteenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.57 Å. In the twentieth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.49 Å. In the twenty-first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.69 Å. In the twenty-second Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.90–2.68 Å. In the twenty-third Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the twenty-fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the twenty-fifth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the twenty-sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the twenty-seventh Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.13 Å. In the twenty-eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.43 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Mo+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+4.29+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+4.29+ and one O2- atom. The O–O bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geome

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb5Mo12(P3O17)4 by Materials Project

Cs3Rb5Mo12(P3O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.18–3.58 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the sixth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the seventh Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the eighth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the ninth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mo, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.21 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. There are one shorter (1.77 Å) and one longer (2.31 Å) O–Mo bond lengths. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. The O–Mo bond length is 2.01 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-third O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. The O–Mo bond length is 1.73 Å. In the thirty-sixth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.04 Å. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Mo, and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. The O–Mo bond length is 1.74 Å. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-ninth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Ni50Mo15W2 by Materials Project

W2Mo15Cr8Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to two Cr and ten Ni atoms to form WCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. Both W–Cr bond lengths are 2.57 Å. There are a spread of W–Ni bond distances ranging from 2.53–2.58 Å. In the second W site, W is bonded to two Mo and ten Ni atoms to form WNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.58 Å) and one longer (2.61 Å) W–Mo bond lengths. There are a spread of W–Ni bond distances ranging from 2.53–2.59 Å. There are fifteen inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with six MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with two CrNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the second Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one WCr2Ni10 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the third Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WNi10Mo2 cuboctahedra, edges with three CrNi10Mo2 cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with four MoNi10MoW cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, an edgeedge with one WCr2Ni10 cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the fifth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the sixth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share a cornercorner with one WNi10Mo2 cuboctahedra, a cornercorner with one MoNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7MoW2 cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoNi10MoW cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. The Mo–Mo bond length is 2.55 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.59 Å. In the seventh Mo site, Mo is bonded to one W, one Cr, and ten Ni atoms to form MoCrNi10W cuboctahedra that share a cornercorner with one MoNi10MoW cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, a faceface with one MoNi10MoW cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eighth Mo site, Mo is bonded to one W, one Mo, and ten Ni atoms to form MoNi10MoW cuboctahedra that share corners with two MoCrNi10W cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with six MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WNi10Mo2 cuboctahedra, faces with three MoCrNi10W cuboctahedra, and faces with fourteen NiNi7Mo4W cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.54–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five CrNi10Mo2 cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.59 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the tenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo3W cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCr2Ni10 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.61 Å. The Mo–Cr bond length is 2.52 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the eleventh Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCrNi7Mo4 cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiNi7Mo5 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. Both Mo–Cr bond lengths are 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.58 Å. In the twelfth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCrNi7Mo2W2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrNi10MoW cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo3W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Mo bond length is 2.60 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.59 Å. In the thirteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, edges with four CrCrNi10Mo cuboctahedra, edges with eight MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.65 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the fourteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7MoW cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with five CrNi10MoW cuboctahedra, edges with twelve NiNi7Mo4W cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCrNi7Mo3W cuboctahedra. The Mo–Cr bond length is 2.53 Å. There are a spread of Mo–Ni bond distances ranging from 2.54–2.62 Å. In the fifteenth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with four CrNi10MoW cuboctahedra, edges with eight MoNi10Mo2 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrNi10MoW cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edges with seven MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one CrNi10MoW cuboctahedra, faces with two MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr3Ni7MoW cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.51–2.57 Å. In the second Cr site, Cr is bonded to one W, one Mo, and ten Ni atoms to form CrNi10MoW cuboctahedra that share corners with two CrNi10MoW cuboctahedra, corners with ten NiNi7Mo4W cuboctahedra, an edgeedge with one CrNi10Mo2 cuboctahedra, edges with two WCr2Ni10 cuboctahedra, edges with nine MoCr2Ni10 cuboctahedra, edges with twelve NiCr2Ni7Mo2W cuboctahedra, a faceface with one WCr2Ni10 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with two CrNi10MoW cuboctahedra, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5(Mo3S4)12 by Materials Project

Sn5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the second S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the seventh S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the ninth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the tenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the eleventh S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twelfth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the thirteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the nineteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twentieth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-first S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H31Pt2O59 by Materials Project

K7Mo12Pt2H31O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first 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 2.78–3.13 Å. In the second 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 2.76–3.14 Å. In the third 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 2.78–3.02 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the fifth 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 2.69–3.41 Å. In the sixth 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 2.69–3.18 Å. In the seventh 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 2.61–3.32 Å. There are twelve 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 1.73–2.41 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 1.73–2.35 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 1.73–2.37 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 1.74–2.27 Å. In the fifth 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 sixth 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 1.75–2.31 Å. In the seventh 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. In the eighth 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 ninth 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. In the tenth 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 1.73–2.38 Å. In the eleventh 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 1.74–2.36 Å. In the twelfth 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 1.74–2.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.07 Å. There are thirty-one 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth 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 twenty-seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the thirtieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirty-first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Mo, one Pt, and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-third O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fortieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the forty-eighth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first 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 2.70–2.97 Å. In the second 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 2.71–2.99 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 2.76–3.19 Å. In the fourth 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 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth 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 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve 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 1.75–2.33 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 1.75–2.32 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 1.74–2.35 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 1.74–2.36 Å. In the fifth 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 1.72–2.42 Å. In the sixth 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 1.73–2.34 Å. In the seventh 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 1.73–2.36 Å. In the eighth 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 1.73–2.36 Å. In the ninth 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 1.73–2.36 Å. In the tenth 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 1.74–2.26 Å. In the eleventh 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 twelfth 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. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth 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 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 distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Mo3 by Materials Project

Mo3Co2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.61–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the second Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.62–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.01 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.84 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.02 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the fifth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.61 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the sixth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.65–2.84 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are one shorter (2.61 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.56–2.83 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and seven Co atoms. The Mo–Mo bond length is 2.61 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. Both Mo–Mo bond lengths are 2.89 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the tenth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the eleventh Mo site, Mo is bonded in a 12-coordinate geometry to six Mo and five Co atoms. Both Mo–Mo bond lengths are 2.90 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.96 Å. In the twelfth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.94 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the sixth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the seventh Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. In the eighth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mo15O28 by Materials Project

Pr2Mo15O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.98 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.60 Å. There are fifteen inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.16 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.16 Å. In the fourth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the fifth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the seventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.21 Å. In the eighth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.99–2.17 Å. In the ninth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the tenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.93–2.14 Å. In the eleventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.13–2.22 Å. In the twelfth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.79–2.08 Å. In the thirteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.08 Å) and four longer (2.15 Å) Mo–O bond lengths. In the fourteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of corner and edge-sharing OPrMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form distorted corner-sharing OPrMo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a see-saw-like geometry to four Mo+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo13O33 by Materials Project

Mo13O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Mo+5.08+ sites. In the first Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 1.82–2.23 Å. In the second Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mo–O bond distances ranging from 1.90–2.18 Å. In the third Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.18 Å. In the fourth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mo–O bond distances ranging from 1.77–2.19 Å. In the fifth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mo–O bond distances ranging from 1.78–2.19 Å. In the sixth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. In the seventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.17 Å. In the eighth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. In the ninth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. In the tenth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the eleventh Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.10 Å. In the twelfth Mo+5.08+ site, Mo+5.08+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the thirteenth Mo+5.08+ site, Mo+5.08+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Mo–O bond lengths are 1.79 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.08+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.08+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo site, Mo is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.11 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fourth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the sixth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the seventh Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the ninth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the tenth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are twenty-six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.63 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.65 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.67 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.84 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.78 Å. In the seventh Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with three MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.72 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.71 Å. In the thirteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. In the fourteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the sixteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.62 Å. In the seventeenth Bi site, Bi is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.68 Å. In the nineteenth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.57 Å. In the twentieth Bi site, Bi is bonded in a 6-coordinate geometry to three O atoms. There are two shorter (2.19 Å) and one longer (2.22 Å) Bi–O bond lengths. In the twenty-first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.52 Å. In the twenty-second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the twenty-third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.54 Å. In the twenty-fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.60 Å. In the twenty-fifth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.70 Å. In the twenty-sixth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.81 Å. There are sixty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mo and three Bi atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo and one Bi atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Mo and two Bi atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mo and two Bi atoms. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the forty-ninth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fiftieth O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the fifty-second O site, O is bonded in a water-like geometry to one Mo and one Bi atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-fourth O site, O is bonded in a distorted water-like geometry to one Mo and one Bi atom. In the fifty-fifth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-sixth O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the fifty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the fifty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the sixtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the sixty-second O site, O is bonded in a distorted bent 150 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2(Mo3Se4)5 by Materials Project

Ti2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.47–3.09 Å. In the second Ti4+ site, Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.48–3.09 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the second 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 TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third 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, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. There are a spread of Mo–Se bond distances ranging from 2.58–2.66 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 TiSe6 octahedra, corners with four 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 2.56–2.67 Å. In the fifth 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 TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.77 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four 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 2.53–2.71 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the eighth 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, edges with two TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.80 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.70 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the eleventh 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, edges with two TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.78 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the fourteenth 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, edges with two equivalent TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.79 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.70 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Mo3Se4)5 by Materials Project

U2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. In the second U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.09 Å. There are fifteen inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the ninth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the tenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the eleventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the thirteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiMo30(PbS10)4 by Materials Project

Mo30Bi(PbS10)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Mo+2.30+ sites. In the first Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.55 Å. In the fourth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.57 Å. In the fifth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the seventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the eighth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.58 Å. In the tenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the eleventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the fourteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the fifteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.80–3.12 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni15Mo17P12 by Materials Project

Mo17Ni15P12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to one Mo, five Ni, and four P atoms. The Mo–Mo bond length is 2.90 Å. There are a spread of Mo–Ni bond distances ranging from 2.61–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.50–2.59 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Mo, six Ni, and four P atoms. The Mo–Mo bond length is 2.97 Å. There are a spread of Mo–Ni bond distances ranging from 2.64–2.80 Å. There are a spread of Mo–P bond distances ranging from 2.48–2.56 Å. In the third Mo site, Mo is bonded in a 1-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.68–2.97 Å. There are a spread of Mo–P bond distances ranging from 2.41–2.62 Å. In the fourth 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 2.91–3.01 Å. There are a spread of Mo–Ni bond distances ranging from 2.65–2.95 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.59 Å. In the fifth Mo site, Mo is bonded in a 9-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.68–2.79 Å. There are a spread of Mo–P bond distances ranging from 2.42–2.62 Å. In the sixth Mo site, Mo is bonded in a 8-coordinate geometry to four Mo, five Ni, and four P atoms. There are a spread of Mo–Mo bond distances ranging from 2.84–2.95 Å. There are a spread of Mo–Ni bond distances ranging from 2.67–2.96 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.61 Å. In the seventh Mo site, Mo is bonded in a 8-coordinate geometry to three Mo, four Ni, and four P atoms. The Mo–Mo bond length is 2.89 Å. There are a spread of Mo–Ni bond distances ranging from 2.63–2.76 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.60 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to five Ni and four P atoms. There are a spread of Mo–Ni bond distances ranging from 2.62–2.84 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.58 Å. In the ninth Mo site, Mo is bonded in a distorted octahedral geometry to eight Mo and six P atoms. There are two shorter (2.56 Å) and four longer (2.65 Å) Mo–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.22 Å) and one longer (2.28 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to six Mo and two P atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the sixth 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 2.20–2.23 Å. In the seventh 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 2.20–2.22 Å. In the eighth Ni site, Ni is bonded in a 6-coordinate geometry to eight Mo and six P atoms. There are two shorter (2.50 Å) and four longer (2.63 Å) Ni–P bond lengths. There are six 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 9-coordinate geometry to five Mo and four Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Mo and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to five Mo and four Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to six Mo and three Ni atoms. In the sixth 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 Th2(Mo3S4)5 by Materials Project

Th2(Mo3S4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.01 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.77–3.00 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Mo9 by Materials Project

Mo9Fe13 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are three shorter (2.85 Å) and one longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.73–2.78 Å. In the second Mo site, Mo is bonded in a 1-coordinate geometry to seven Mo and eight Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.72–3.01 Å. There are a spread of Mo–Fe bond distances ranging from 2.59–2.83 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.68 Å) and one longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.65–2.85 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.86 Å) and two longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.71–2.83 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and ten Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–3.17 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.84 Å. In the sixth Mo site, Mo is bonded in a 7-coordinate geometry to six Mo and six Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.47–2.99 Å. There are four shorter (2.58 Å) and two longer (2.61 Å) Mo–Fe bond lengths. In the seventh Mo site, Mo is bonded in a 7-coordinate geometry to eight Mo and six Fe atoms. The Mo–Mo bond length is 2.49 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.64 Å. In the eighth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and ten Fe atoms. Both Mo–Mo bond lengths are 2.80 Å. There are a spread of Mo–Fe bond distances ranging from 2.71–2.78 Å. In the ninth Mo site, Mo is bonded in a 8-coordinate geometry to seven Mo and eight Fe atoms. The Mo–Mo bond length is 2.74 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.75 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with eleven FeFe5Mo7 cuboctahedra, edges with four equivalent FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.41 Å. In the second Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.36 Å. In the third Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.24–2.45 Å. In the fourth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with seventeen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.45 Å. In the fifth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.29–2.43 Å. In the sixth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with six FeFe5Mo7 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to seven Mo and five Fe atoms to form FeFe5Mo7 cuboctahedra that share corners with eleven FeFe6Mo6 cuboctahedra, edges with three equivalent FeFe5Mo7 cuboctahedra, and faces with fifteen FeFe6Mo6 cuboctahedra. In the eighth Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. The Fe–Fe bond length is 2.39 Å. In the ninth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. In the tenth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15N16 by Materials Project

Mo15N16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are fifteen inequivalent Mo+3.20+ sites. In the first Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.20 Å. In the second Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.21 Å. In the third Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.16–2.21 Å. In the fourth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.19 Å. In the fifth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mo–N bond distances ranging from 2.11–2.22 Å. In the sixth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mo–N bond distances ranging from 2.09–2.29 Å. In the seventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.22 Å. In the eighth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.08–2.28 Å. In the ninth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.11–2.23 Å. In the tenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.24 Å. In the eleventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.21 Å. In the twelfth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.13–2.22 Å. In the thirteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.23 Å. In the fourteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.22 Å. In the fifteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with five NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with seven NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with four NMo5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and an edgeedge with one NMo5 trigonal bipyramid. In the sixth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the ninth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the tenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, a cornercorner with one NMo5 trigonal bipyramid, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the thirteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the sixteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗