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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In3Sb5O12 by Materials Project

In3Sb5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.60 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.70 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In11(SbO8)3 by Materials Project

In11(SbO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.63 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.74 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.71 Å. In the fourth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.63 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.72 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.64 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the ninth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.62 Å. In the tenth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. In the eleventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.65 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the third Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of edge and corner-sharing OIn3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbO4 by Materials Project

InSbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.42 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbO3 by Materials Project

InSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All In–O bond lengths are 2.90 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to four equivalent In3+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗