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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaMnTe2 by Materials Project

NaMnTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent MnTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and edges with three equivalent MnTe4 tetrahedra. There are three shorter (3.18 Å) and three longer (3.35 Å) Na–Te bond lengths. Mn3+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent NaTe6 octahedra, corners with six equivalent MnTe4 tetrahedra, and edges with three equivalent NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are one shorter (2.53 Å) and three longer (2.73 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Mn3+ atom. In the second Te2- site, Te2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form distorted edge-sharing TeNa3Mn3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6MnTe4 by Materials Project

Na6MnTe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with eight equivalent NaTe4 tetrahedra, and an edgeedge with one MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.08–3.24 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.55 Å. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent NaTe4 tetrahedra and edges with three equivalent NaTe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(Mn2Te3)2 by Materials Project

Na3(Mn2Te3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eight equivalent MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with four equivalent MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.21–3.36 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eight equivalent MnTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and edges with four equivalent MnTe4 tetrahedra. There are two shorter (3.18 Å) and four longer (3.39 Å) Na–Te bond lengths. Mn+2.25+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with three equivalent MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with two equivalent MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Mn–Te bond distances ranging from 2.66–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Na1+ and two equivalent Mn+2.25+ atoms to form TeNa3Mn2 square pyramids that share corners with six equivalent TeNa3Mn3 pentagonal pyramids, a cornercorner with one TeNa3Mn2 square pyramid, edges with six equivalent TeNa3Mn3 pentagonal pyramids, and an edgeedge with one TeNa3Mn2 square pyramid. In the second Te2- site, Te2- is bonded to three Na1+ and three equivalent Mn+2.25+ atoms to form distorted TeNa3Mn3 pentagonal pyramids that share corners with three equivalent TeNa3Mn3 pentagonal pyramids, corners with three equivalent TeNa3Mn2 square pyramids, edges with six equivalent TeNa3Mn3 pentagonal pyramids, and edges with three equivalent TeNa3Mn2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn3Te4 by Materials Project

Na2Mn3Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with seven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with five MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.15–3.48 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eleven MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with four MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.17–3.41 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with three MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Mn–Te bond distances ranging from 2.66–2.89 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with two equivalent MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are two shorter (2.73 Å) and two longer (2.82 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with six MnTe4 tetrahedra, edges with three NaTe6 octahedra, and an edgeedge with one MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mn–Te bond distances ranging from 2.66–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with five equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and an edgeedge with one TeNa3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 68°. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Na1+ and four Mn2+ atoms. In the third Te2- site, Te2- is bonded to three Na1+ and three Mn2+ atoms to form distorted TeNa3Mn3 octahedra that share a cornercorner with one TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, edges with four TeNa3Mn3 octahedra, and edges with two equivalent TeNa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 68°. In the fourth Te2- site, Te2- is bonded to three Na1+ and two Mn2+ atoms to form distorted TeNa3Mn2 square pyramids that share corners with seven TeNa3Mn3 octahedra, corners with two equivalent TeNa3Mn2 square pyramids, and edges with three TeNa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–90°.

36 MATERIALS SCIENCE↗