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DOE OSTI2020

Materials Data on Mn3In2Sb3O14 by Materials Project

Mn3In2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent InO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.52 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.52 Å. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn+2.33+ and two equivalent In3+ atoms to form corner-sharing OMn2In2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent In3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, one In3+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3In2Sb3O14 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 Mn2InSbO6 by Materials Project

Mn2InSbO6 is Corundum-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with four InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with three InO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, edges with two SbO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with three InO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 2.15–2.39 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with two SbO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent InO6 pentagonal pyramids, edges with two SbO6 octahedra, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of In–O bond distances ranging from 2.15–2.34 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two InO6 pentagonal pyramids, corners with three MnO6 pentagonal pyramids, edges with two InO6 pentagonal pyramids, and edges with three MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two InO6 pentagonal pyramids, corners with three MnO6 pentagonal pyramids, edges with two InO6 pentagonal pyramids, and edges with three MnO6 pentagonal pyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn2+, two In3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb tetrahedra that share a cornercorner with one OMn3Sb tetrahedra, corners with seven OMnIn2Sb trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and an edgeedge with one OMn2InSb trigonal pyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one In3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Mn2+, two In3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMnIn2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with two equivalent OMn2InSb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, an edgeedge with one OMn3Sb tetrahedra, and edges with three OMn2InSb trigonal pyramids. In the ninth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with four OMn2InSb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, and edges with three OMn2InSb trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share a cornercorner with one OMn3Sb tetrahedra, corners with five OMnIn2Sb trigonal pyramids, and edges with three OMn2InSb trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Mn2+, one In3+, and one Sb5+ atom to form distorted OMn2InSb trigonal pyramids that share corners with two equivalent OMn3Sb tetrahedra, corners with five OMn2InSb trigonal pyramids, an edgeedge with one OMn2InSb tetrahedra, and edges with three OMn2InSb trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Mn2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb trigonal pyramids.

36 MATERIALS SCIENCE↗