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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Mn(BO3)2 by Materials Project

Na3Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two NaO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent NaO4 trigonal pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnBO3 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 Na3Mn2BO6 by Materials Project

Na3Mn2BO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent MnO5 square pyramids, edges with two equivalent NaO6 octahedra, edges with four equivalent NaO5 square pyramids, and edges with six equivalent MnO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five equivalent MnO5 square pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one MnO5 square pyramid, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with five equivalent NaO5 square pyramids, edges with three equivalent NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. B3+ is bonded in a linear geometry to two equivalent O2- atoms. Both B–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Mn3+ atoms to form ONa3Mn2 square pyramids that share corners with two equivalent ONa3Mn3 octahedra, a cornercorner with one ONa3Mn2 square pyramid, edges with five equivalent ONa3Mn3 octahedra, and edges with two equivalent ONa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to three Na1+ and three equivalent Mn3+ atoms to form distorted ONa3Mn3 octahedra that share corners with two equivalent ONa3Mn3 octahedra, corners with two equivalent ONa3Mn2 square pyramids, edges with five equivalent ONa3Mn3 octahedra, and edges with five equivalent ONa3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗