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DOE OSTI2020

Materials Data on K2Mo(OF)4 by Materials Project

K2Mo(OF)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. There are a spread of K–F bond distances ranging from 2.71–2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.13 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.71 Å) and two longer (2.01 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.99–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two K, one Mo, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the second F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(MoO4)9 by Materials Project

La4(MoO4)9 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.54 Å) and six longer (2.55 Å) La–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded in a tetrahedral geometry to four equivalent O atoms. All Mo–O bond lengths are 1.80 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3In(MoO4)5 by Materials Project

NaMg3In(MoO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. There are ten inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Mo6+, and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, two Mg2+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, one Mo6+, and one In3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MoO8 by Materials Project

Rb2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.32 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Mo–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Mo9S11 by Materials Project

Mo9Tl2S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.96–3.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Si4Mo3 by Materials Project

Hf2Mo3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent HfSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent HfSi7 pentagonal bipyramids, and faces with three equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Hf–Si bond distances ranging from 2.72–2.88 Å. There are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent HfSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent HfSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.51–2.80 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent HfSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with three equivalent HfSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent HfSi7 pentagonal bipyramids, and a faceface with one MoSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mo–Si bond distances ranging from 2.48–2.61 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Hf4+, six Mo+2.67+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four Mo+2.67+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four Mo+2.67+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf10SiMo3 by Materials Project

Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to three equivalent Mo and one Si atom. There are one shorter (2.90 Å) and two longer (3.18 Å) Hf–Mo bond lengths. The Hf–Si bond length is 2.69 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.87 Å. The Hf–Si bond length is 3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Mo atoms. All Hf–Mo bond lengths are 2.79 Å. Mo is bonded in a 12-coordinate geometry to ten Hf and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.98 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6NO18 by Materials Project

(MoO3)12N2 crystallizes in the trigonal P3 space group. The structure is three-dimensional and consists of one ammonia molecule and one MoO3 framework. In the MoO3 framework, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. There are one shorter (1.75 Å) and one longer (2.47 Å) O–Mo bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. The O–Mo bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSi2Mo3P6O25 by Materials Project

CsMo3Si2P6O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.34 Å) and six longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Mo–O bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mo–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd3 by Materials Project

MoPd3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the third Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdMo3Pd9 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with sixteen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, and faces with thirty-four PdMo3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.59 Å. In the fifth Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with seventeen PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with sixteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Mo bond lengths are 2.75 Å. All Pd–Pd bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MoO8 by Materials Project

Cs2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.39 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are four shorter (2.00 Å) and four longer (2.01 Å) Mo–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be4CrMo by Materials Project

Be4MoCr is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.14 Å. All Be–Cr bond lengths are 2.54 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. All Be–Be bond lengths are 2.23 Å. All Be–Mo bond lengths are 2.55 Å. In the third Be site, Be is bonded to six Be, three equivalent Mo, and three equivalent Cr atoms to form BeBe6Cr3Mo3 cuboctahedra that share corners with eighteen BeBe6Cr6 cuboctahedra, edges with six equivalent BeBe6Cr3Mo3 cuboctahedra, and faces with eighteen BeBe6Cr6 cuboctahedra. There are two shorter (2.13 Å) and two longer (2.22 Å) Be–Be bond lengths. There are two shorter (2.57 Å) and one longer (2.61 Å) Be–Mo bond lengths. There are one shorter (2.47 Å) and two longer (2.53 Å) Be–Cr bond lengths. Mo is bonded in a 3-coordinate geometry to twelve Be, three equivalent Mo, and one Cr atom. All Mo–Mo bond lengths are 2.68 Å. The Mo–Cr bond length is 2.66 Å. Cr is bonded in a 1-coordinate geometry to twelve Be, one Mo, and three equivalent Cr atoms. All Cr–Cr bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mo(H2O3)4 by Materials Project

Na2Mo(H2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MoO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. Mo is bonded to eight O atoms to form distorted MoO8 hexagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mo, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one O atom. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Gas-phase molybdenum-99 separation from uranium dioxide by fluoride volatility using nitrogen trifluoride

Production of the important 99m Tc medical isotope parent, molybdenum-99 ( 99 Mo), via the fissioning of high- and low-enriched uranium (HEU/LEU) targets followed by target dissolution in acid and solution-phase purification of 99 Mo is time-consuming, generates quantities of corrosive radioactive waste, and can result in the release of an array of radionuclides to the atmosphere. An alternative 99 Mo purification method has been devised that has the potential to alleviate many of these issues. Herein, we demonstrate the feasibility of a rapid Mo/Tc gas-phase separation from UO 2 . The results indicate that volatile [ 99 Mo]Mo can be captured downstream of the reacted solid mixture on a column bed (trap) of alumina; the majority of the captured [ 99 Mo]Mo can be subsequently eluted from the alumina trap with a few milliliters of water. >1.0 × 10 5 single pass decontamination of U and the collected [ 99 Mo]Mo product is demonstrated. This simple thermo-fluorination technique has the potential to provide a rapid methodology for routine 99 Mo production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Corrosion of 347 stainless steel in the presence of uranyl sulfate solution and radiation

The U.S. molybdenum 99 (Mo-99) industry is pursuing production of fission-made Mo-99 using a uranium solution such as uranyl sulfate. In this process, uranyl sulfate solution containing low-enriched uranium will be bombarded by neutrons creating Mo-99 and other fission products. During the production, the uranyl sulfate solution will be irradiated until an acceptable activity level of Mo-99 is produced. The uranyl sulfate solution containing Mo-99 and other fission products will then undergo a series of separation steps. First, uranyl sulfate can be separated from Mo-99 using a primary titania column to recover Mo-99, with the uranyl sulfate solution to be used for another irradiation cycle. Then, raffinate from a primary titania column containing Mo-99 can be concentrated and purified using a LEU modified Cintichem process developed by Argonne National Laboratory. During irradiation, the temperature of the uranyl sulfate solution can reach near boiling (up to ~80° C assumed), causing radiolysis of water and the resultant formation of hydrogen peroxide. Because high-radiation fields will be present during each irradiation cycle, it is important to determine the corrosion rates of SS-347 under such conditions to estimate the life cycle of the target solution vessel. The buildup of corrosion products from the SS components in the uranyl sulfate solution also needs to be well understood because potential accumulation of iron, nickel, and other corrosion products may affect the Mo-99 recovery and purification process. To study the corrosion rates of SS-347 material under conditions relevant to future Mo-99 production facility, SS-347 coupons in uranyl sulfate solution at ~80° C were irradiated using Argonne’s Van de Graaff generator, which can generate high-radiation fields without fissioning of uranium or production of activation products.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2016

Stellar Laboratories

For the spectral analysis of high-resolution and high signal-to-noise (SN) spectra of hot stars, state-of-the-art non-local thermodynamic equilibrium (NLTE) model atmospheres are mandatory. These are strongly dependent on the reliability of the atomic data that is used for their calculation. Aims: To identify molybdenum lines in the ultraviolet (UV) spectra of the DA-type white dwarf G191B2B and the DO-type white dwarf RE 0503289 and, to determine their photospheric Mo abundances, reliable Mo iv-vii oscillator strengths are used. Methods: We newly calculated Mo iv-vii oscillator strengths to consider their radiative and collisional bound-bound transitions indetail in our NLTE stellar-atmosphere models for the analysis of Mo lines exhibited in high-resolution and high SN UV observations of RE 0503289.Results. We identified 12 Mo v and nine Mo vi lines in the UV spectrum of RE 0503289 and measured a photospheric Mo abundance of 1.2 3.0 104(mass fraction, 22 500 56 400 times the solar abundance). In addition, from the As v and Sn iv resonance lines,we measured mass fractions of arsenic (0.51.3 105, about 300 1200 times solar) and tin (1.33.2 104, about 14 300 35 200 times solar). For G191B2B, upper limits were determined for the abundances of Mo (5.3 107, 100 times solar) and, in addition, for Kr (1.1106, 10 times solar) and Xe (1.7107, 10 times solar). The arsenic abundance was determined (2.35.9 107, about 21 53 times solar). A new, registered German Astrophysical Virtual Observatory (GAVO) service, TOSS, has been constructed to provide weighted oscillator strengths and transition probabilities.Conclusions. Reliable measurements and calculations of atomic data are a prerequisite for stellar-atmosphere modeling. Observed Mo v-vi line profiles in the UV spectrum of the white dwarf RE 0503289 were well reproduced with our newly calculated oscillator strengths. For the first time, this allowed the photospheric Mo abundance in a white dwarf to be determined.

Rauch, T.↗
DOE OSTI2020

Materials Data on Si3Mo5 by Materials Project

Mo5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Mo–Si bond lengths are 2.60 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.54–2.82 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Mo+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Mo2Ir by Materials Project

Mo2IrB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.54 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.65 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.17 Å) and one longer (2.42 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Mo, two equivalent Ir, and one B atom. The B–B bond length is 1.86 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mo, one Ir, and two B atoms. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗