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DOE OSTI2020

Materials Data on Mn3Co3(TeO8)2 by Materials Project

Mn3Co3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.91–2.11 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.89–2.13 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+ and two Co+2.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn+5.33+ and two Co+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+5.33+ and one Co+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+5.33+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+5.33+ and one Co+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co+2.67+, and one Te4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2Co3Te3O16 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 MnCo2TeO6 by Materials Project

MnCo2TeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 TeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Mn–O bond distances ranging from 2.11–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with three CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Mn–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four MnO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with three CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Co–O bond distances ranging from 2.09–2.34 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.36 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.34 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, edges with two MnO6 pentagonal pyramids, and edges with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Co–O bond distances ranging from 2.06–2.36 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two MnO6 pentagonal pyramids, corners with three CoO6 pentagonal pyramids, edges with two MnO6 pentagonal pyramids, and edges with three CoO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two MnO6 pentagonal pyramids, corners with three CoO6 pentagonal pyramids, edges with two MnO6 pentagonal pyramids, and edges with three CoO6 pentagonal pyramids. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+, one Co3+, and one Te4+ atom to form distorted OMn2CoTe tetrahedra that share corners with five OMnCo2Te tetrahedra, corners with four OMn2CoTe trigonal pyramids, edges with three OMnCo2Te tetrahedra, and an edgeedge with one OMnCo2Te trigonal pyramid. In the second O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMnCo2Te tetrahedra, a cornercorner with one OMn2CoTe trigonal pyramid, edges with three OMn2CoTe tetrahedra, and an edgeedge with one OMnCo2Te trigonal pyramid. In the third O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMnCo2Te tetrahedra, corners with four OMn2CoTe trigonal pyramids, and edges with three OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with four OMnCo2Te trigonal pyramids, edges with three OMn2CoTe tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Co3+ and one Te4+ atom to form distorted OCo3Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with three OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the sixth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with five OMn2CoTe trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the seventh O2- site, O2- is bonded to two Mn2+, one Co3+, and one Te4+ atom to form distorted OMn2CoTe trigonal pyramids that share corners with seven OMn2CoTe tetrahedra, a cornercorner with one OMnCo2Te trigonal pyramid, an edgeedge with one OMnCo2Te tetrahedra, and edges with two OMnCo2Te trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Co3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Co3+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with three OMn2CoTe trigonal pyramids, an edgeedge with one OMn2CoTe tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMn2CoTe tetrahedra, corners with two equivalent OMnCo2Te trigonal pyramids, an edgeedge with one OMnCo2Te tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Co3(TeO6)2 by Materials Project

Mn3Co3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent CoO6 pentagonal pyramids, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five equivalent OMn2CoTe tetrahedra, corners with five equivalent OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with four equivalent OMnCo2Te trigonal pyramids, and an edgeedge with one OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OMn2CoTe tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Co2Te3O16 by Materials Project

36 MATERIALS SCIENCE↗