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DOE OSTI2020

Materials Data on Mo2O7 by Materials Project

Mo2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo2O7 sheet oriented in the (1, 0, 0) direction. there are two 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 1.72–2.52 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 1.72–2.42 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three equivalent Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Mo2O7)3 by Materials Project

Y2(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.79 Å. In the second Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.83 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Mo–O bond distances ranging from 1.83–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Mo–O bond distances ranging from 1.92–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Mo–O bond distances ranging from 1.83–2.07 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There is two shorter (1.89 Å) and four longer (2.02 Å) Mo–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4(Mo2O7)3 by Materials Project

Y4(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.80 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.18–2.59 Å. There are six inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mo–O bond distances ranging from 1.92–2.08 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.98 Å) and four longer (2.00 Å) Mo–O bond length. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There is two shorter (1.93 Å) and four longer (2.02 Å) Mo–O bond length. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mo–O bond length. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.94–2.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si(Mo2O7)2 by Materials Project

Nd3Si(Mo2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.75 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Mo–O bond distances ranging from 1.99–2.13 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.07–2.19 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.18 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 1.96–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two equivalent Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one Mo+3.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to one Nd3+ and three Mo+3.75+ atoms to form distorted edge-sharing ONdMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Mo+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded to two Nd3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Nd3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Mo+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Mo+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pr4(Mo2O7)3 by Materials Project

Ca2Pr4(Mo2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid, edges with five PrO8 hexagonal bipyramids, and edges with six MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.69 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with three equivalent CaO8 hexagonal bipyramids, edges with three PrO8 hexagonal bipyramids, and edges with six MoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.65 Å. In the second Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four PrO8 hexagonal bipyramids, and edges with six MoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.31–2.68 Å. There are three inequivalent Mo+4.33+ sites. In the first Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with five PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mo–O bond distances ranging from 1.99–2.09 Å. In the second Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, edges with three equivalent CaO8 hexagonal bipyramids, and edges with three PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mo–O bond distances ranging from 2.02–2.12 Å. In the third Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.03 Å) and four longer (2.04 Å) Mo–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pr3+ atoms to form OCa2Pr2 tetrahedra that share corners with four equivalent OCaPr3 tetrahedra and an edgeedge with one OCa2Mo2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Pr3+ atoms to form OCaPr3 tetrahedra that share corners with seven OCa2Pr2 tetrahedra and an edgeedge with one OPr2Mo2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mo+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Mo+4.33+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Pr3+ and two Mo+4.33+ atoms to form a mixture of distorted edge and corner-sharing OPr2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mo+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Mo+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Mo+4.33+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo+4.33+ atoms to form distorted OCa2Mo2 tetrahedra that share corners with four OCaPr3 tetrahedra and an edgeedge with one OCa2Pr2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Mo+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mo+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mo+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTb3(Mo2O7)2 by Materials Project

Tb3La(Mo2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent MoO6 octahedra. There are two shorter (2.33 Å) and six longer (2.57 Å) La–O bond lengths. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mo–O bond lengths are 2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tb3+ and one La3+ atom to form a mixture of edge and corner-sharing OLaTb3 tetrahedra. In the second O2- site, O2- is bonded to one Tb3+, one La3+, and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OLaTbMo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(Mo2O7)3 by Materials Project

La5Mo6O21 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.86 Å. There are six inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.15 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of Mo–O bond distances ranging from 1.85–2.22 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Mo–O bond distances ranging from 1.91–2.17 Å. In the fifth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the sixth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.50+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two Mo+4.50+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Mo+4.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+4.50+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded to three La3+ and one Mo+4.50+ atom to form distorted corner-sharing OLa3Mo tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Si(Mo2O7)2 by Materials Project

La3Mo4SiO14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.92 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Mo+3.75+ atoms to form distorted edge-sharing OLaMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+3.75+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+3.75+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa2Mo2 trigonal pyramid and edges with two OLaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo+3.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Mo2O7)2 by Materials Project

Na(MoO3)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na(MoO3)4 framework. In the Na(MoO3)4 framework, Na is bonded in a distorted square co-planar geometry to four O atoms. All Na–O bond lengths are 2.42 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–69°. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Mo atoms. In the second O site, O is bonded in a linear geometry to two Mo atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen oxygen molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.53 Å) and six longer (2.55 Å) Ce–O bond lengths. There are two 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 1.74–2.34 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen water water molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.50 Å) and six longer (2.57 Å) Ce–O bond lengths. There are two 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 1.72–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu(Mo2O9)6 by Materials Project

U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo4C4NO14 by Materials Project

Na(Mo2O7)2C4N crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four C4N clusters and one Na(Mo2O7)2 sheet oriented in the (0, 0, 1) direction. In each C4N cluster, there are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+1.50+ atoms. In the Na(Mo2O7)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗