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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first 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 2.44–2.58 Å. In the second 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 2.42–2.59 Å. In the third 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 2.44–2.57 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.86 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first 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 2.37–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.55 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid. 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 PrO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗