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Results for “Ho-Mo-O”

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DOE OSTI2020

Materials Data on HoMoO5 by Materials Project

HoMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ho and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Ho and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ho and one Mo atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho5(MoO6)2 by Materials Project

Ho5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, an edgeedge with one HoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ho–O bond distances ranging from 2.29–2.41 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.28 Å) and four longer (2.34 Å) Ho–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OHo3Mo tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2Mo4O15 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 Ho4Mo4O11 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2(MoO4)3 by Materials Project

Ho2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.47 Å. There are three 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 O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2(MoO4)3 by Materials Project

Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.83 Å) Mo–O bond length. 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 Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2MoO6 by Materials Project

36 MATERIALS SCIENCE↗