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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Co(NO2)6 by Materials Project

Na3Co(NO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three cobalt molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (2.71 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom.

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 Na3Co by Materials Project

Na3Co is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Co4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Co bond lengths are 3.17 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Co atoms. All Na–Co bond lengths are 3.67 Å. Co is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(Mo3O16)2 by Materials Project

Na3Co(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.58 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗