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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Co2(B4O7)3 by Materials Project

Na2Co2B12O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of B–O bond distances ranging from 1.44–1.53 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 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth 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 fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Co2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(BO3)2 by Materials Project

Na3Co(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 tetrahedra that share corners with two NaO5 trigonal bipyramids, corners with three equivalent CoO5 trigonal bipyramids, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.24–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with three NaO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.88–2.12 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 is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. 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 1.37–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-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 Co3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCoBO3 by Materials Project

NaCoBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.72 Å. Co2+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Co2+, and one B3+ atom.

36 MATERIALS SCIENCE↗