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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2Sb2O7 by Materials Project

Ho2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–69°. There are two shorter (2.22 Å) and four longer (2.37 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.59 Å) Ho–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HoO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There is two shorter (1.94 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are two shorter (2.26 Å) and four longer (2.35 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of corner and edge-sharing OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sb5O12 by Materials Project

Ho3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.60 Å) Ho–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sb2O7 by Materials Project

Ho2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.83 Å. In the third 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 2.20–2.58 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.66 Å. In the fifth 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 2.20–2.58 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.83 Å. In the seventh 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 2.20–2.58 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form OHo3Sb tetrahedra that share corners with six OHo2Sb2 tetrahedra and edges with four OHo3Sb tetrahedra. In the second O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with eight OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo3Sb tetrahedra and edges with three OHo2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3SbO7 by Materials Project

Ho3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two 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 SbO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ho–O bond distances ranging from 2.21–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.76 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Ho3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OHo3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3SbO3 by Materials Project

Ho3SbO3 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 in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.35 Å) and two longer (3.40 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.24–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.22 Å. There are a spread of Ho–O bond distances ranging from 2.19–2.29 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Ho–Sb bond lengths are 3.18 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.40 Å. Sb3- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2SbO2 by Materials Project

Ho2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.45 Å) and two longer (3.56 Å) Ho–Sb bond lengths. There are one shorter (2.21 Å) and three longer (2.22 Å) Ho–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Sb3O8 by Materials Project

Ho8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.26–3.46 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.21 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.25 Å. There are three shorter (2.21 Å) and one longer (2.31 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.30–3.50 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbO4 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 Ho2SbO2 by Materials Project

Ho2SbO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. All Ho–Sb bond lengths are 3.50 Å. All Ho–O bond lengths are 2.22 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

36 MATERIALS SCIENCE↗