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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaTb3Mn4O12 by Materials Project

CaTb3Mn4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.71 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.68 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OTb2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted OTb2Mn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3TbMn4O12 by Materials Project

Ca3TbMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2TbMn3O9 by Materials Project

Ca2TbMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.96 Å) and four longer (1.97 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tb3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tb3+, and two equivalent Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTbMn2O6 by Materials Project

CaTbMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.68 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tb4+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn3+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn3+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTb2Mn3O9 by Materials Project

CaTb2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.69 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OTb2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two equivalent Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb4+, and two Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗