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DOE OSTI2020

Materials Data on MnZn3(MoO5)9 by Materials Project

Mo9MnZn3O43O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one Mo9MnZn3O43 framework. In the Mo9MnZn3O43 framework, there are nine 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 1.72–2.33 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 1.72–2.38 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 1.72–2.35 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 1.72–2.28 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 1.72–2.26 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 1.72–2.27 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 1.72–2.29 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 1.72–2.26 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 1.72–2.26 Å. Mn is bonded in an octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the second Zn site, Zn is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the third Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. 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 bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Mo 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 single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two O atoms. In the thirty-fourth O site, O is bonded in a distorted L-shaped geometry to two O atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-eighth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the thirty-ninth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the fortieth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the forty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-third O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Np(MoO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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 Pr4(MoO2)9 by Materials Project

Mo(Pr10Mo22O45)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two molybdenum molecules and one Pr10Mo22O45 framework. In the Pr10Mo22O45 framework, there are fourteen 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 2.34–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. In the third 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 2.30–2.49 Å. In the fourth 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 2.27–2.51 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.01 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.07 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–3.01 Å. In the ninth 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 2.38–2.73 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.96 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.95 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.88 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.91 Å. There are twenty-seven inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra and corners with two MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. In the seventh Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Mo–O bond lengths. In the eighth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the ninth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the tenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.09–2.19 Å. In the eleventh Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the twelfth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the thirteenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fourteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.15 Å. In the fifteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.14 Å. In the sixteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.15 Å. In the seventeenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.26 Å. In the eighteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the nineteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the twentieth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids, edges with two MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the twenty-first Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids, edges with two equivalent MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the twenty-second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.15 Å) Mo–O bond lengths. In the twenty-third Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twenty-fourth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twenty-fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the twenty-sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the twenty-seventh Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.18 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted corner-sharing OPrMo3 tetrahedra. In the ninth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted OPrMo3 tetrahedra that share corners with three OPr4 tetrahedra and edges with two equivalent OPr2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eleventh O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with two OPrMo3 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with four OPrMo3 tetrahedra and corners with two equivalent OPr2Mo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the sixteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with four OPr2Mo2 tetrahedra, an edgeedge with one OPrMo3 tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+ and three Mo+2.67+ atoms. In the twenty-sixth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3O5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo4O7 by Materials Project

Fe2Mo4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.09 Å. In the second Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the third Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.06–2.09 Å. In the fourth Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the fifth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the sixth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the seventh Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. In the eighth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the second O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the third O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo tetrahedra. In the fourth O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo4O7 by Materials Project

Fe2Mo4O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.15 Å) Mo–O bond lengths. In the second Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.15 Å. In the third Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.22 Å. In the fourth Mo2+ site, Mo2+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.22 Å. In the fifth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the sixth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the seventh Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the eighth Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.11 Å) and three longer (2.17 Å) Mo–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MoO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mo2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mo2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Mo2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe3Mo trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo2+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe6Co2Mo8O45 by Materials Project

Sr16Mo8Fe6Co2O45 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four MoO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.24 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.02 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.08 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent MoO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.08 Å. There are eight inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.87–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.89–1.99 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mo–O bond distances ranging from 1.89–2.03 Å. In the fifth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.86–2.09 Å. In the sixth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the seventh Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.89–2.06 Å. In the eighth Mo+4.50+ site, Mo+4.50+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–24°. There is three shorter (1.89 Å) and two longer (2.03 Å) Mo–O bond length. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Fe–O bond distances ranging from 2.04–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MoO6 octahedra, corners with four equivalent MoO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.50+, and one Co2+ atom to form distorted corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.50+, and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.50+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr16(Mo3O8)7 by Materials Project

Pr16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.73 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.38–3.03 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.04 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.86 Å. In the fifth Pr site, Pr is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.76 Å. In the sixth Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.29–3.08 Å. In the seventh Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.23 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.70 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.19 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.14 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.15 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.15 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 2.11–2.16 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.06–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.02–2.16 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.11 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, corners with two equivalent OPr2Mo3 trigonal bipyramids, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr3Mo tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the second O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, a cornercorner with one OPr2Mo2 trigonal pyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the third O site, O is bonded in a 2-coordinate geometry to one Pr and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Pr and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo atoms. In the sixth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr2Mo2 tetrahedra, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the seventh O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the eighth O site, O is bonded to two Pr and two Mo atoms to form a mixture of distorted corner and edge-sharing OPr2Mo2 tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to one Pr and three Mo atoms. In the tenth O site, O is bonded to two Pr and three Mo atoms to form distorted OPr2Mo3 trigonal bipyramids that share corners with two OPr2Mo2 tetrahedra, corners with three OPr2Mo2 trigonal pyramids, edges with three OPr3Mo tetrahedra, and edges with two OPr2Mo2 trigonal pyramids. In the eleventh O site, O is bonded to three Pr and one Mo atom to form distorted OPr3Mo tetrahedra that share corners with four OPr4 tetrahedra, corners with four OPr2Mo2 trigonal pyramids, edges with two OPr3Mo tetrahedra, and an edgeedge with one OPr2Mo3 trigonal bipyramid. In the twelfth O site, O is bonded to three Pr and one Mo atom to form OPr3Mo tetrahedra that share corners with five OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr3Mo tetrahedra, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four Pr atoms to form distorted OPr4 tetrahedra that share corners with eight OPr3Mo tetrahedra, corners with five OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr2Mo3 trigonal bipyramid. In the fourteenth O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share corners with nine OPr3Mo tetrahedra and corners with three OPr2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Pr and two Mo atoms. In the sixteenth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 tetrahedra that share corners with four OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, and edges with two OPr2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 tetrahedra that share corners with four OPr4 tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, corners with two OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Pr and two Mo atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo atoms. In the twentieth O site, O is bonded to two Pr and two Mo atoms to form distorted corner-sharing OPr2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Pr and two Mo atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Pr and two Mo atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Pr and two Mo atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to two Pr and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Pr and three Mo atoms. In the twenty-sixth O site, O is bonded to three Pr and one Mo atom to form OPr3Mo tetrahedra that share corners with seven OPr3Mo tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, corners with two OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr3Mo tetrahedra. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Pr and one Mo atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16(Mo3O8)7 by Materials Project

La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo3O7 by Materials Project

MgMo3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with seven MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with three equivalent MgO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with three MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four equivalent MoO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.84–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo4+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMgMo3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MoO5 by Materials Project

K4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.85 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one MoO5 trigonal bipyramid and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.83 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.05 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.27 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.15 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of Mo–O bond distances ranging from 1.85–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra and edges with two equivalent KO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.86–1.96 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, a cornercorner with one KO5 square pyramid, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.85–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to six K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.78–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent FeO5 square pyramids, corners with three MoO5 trigonal bipyramids, and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with two equivalent MoO5 trigonal bipyramids, and edges with two MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Mo6+ and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo2O5 by Materials Project

MgMo2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MoO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.35 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.97–2.21 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mo–O bond distances ranging from 1.96–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and a cornercorner with one OMgMo3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and edges with two equivalent OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form distorted OMgMo3 trigonal pyramids that share a cornercorner with one OMg2Mo2 tetrahedra, corners with two equivalent OMgMo3 trigonal pyramids, and edges with two equivalent OMg2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo2O3)4 by Materials Project

K(Mo2O3)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. There are four inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.05 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the third Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the fourth Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mo+2.88+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5(Mo9O14)2 by Materials Project

In5Mo18O28 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Mo+2.28+ sites. In the first Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.26 Å. In the second Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. In the third Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.27 Å. In the fourth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the fifth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the sixth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the seventh Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the eighth Mo+2.28+ site, Mo+2.28+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.21 Å. In the ninth Mo+2.28+ site, Mo+2.28+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.30 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. All In–O bond lengths are 2.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the second O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInMo3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+2.28+ atoms. In the fifth O2- site, O2- is bonded to two Mo+2.28+ and two equivalent In3+ atoms to form OIn2Mo2 tetrahedra that share corners with three equivalent OInMo3 tetrahedra and an edgeedge with one OIn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mo+2.28+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.28+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+2.28+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the eleventh O2- site, O2- is bonded to three Mo+2.28+ and one In3+ atom to form distorted corner-sharing OInMo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.28+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo3P3O13 by Materials Project

NaMo3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.86 Å. There are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–O bond distances ranging from 1.92–2.20 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 and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one MoO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo3P3O13 by Materials Project

LiMo3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Li–O bond distances ranging from 2.00–2.64 Å. There are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, corners with three equivalent LiO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.93–2.19 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 and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra, a cornercorner with one MoO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one MoO5 square pyramid, corners with three equivalent LiO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗