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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (2.03 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (2.03 Å) Li–O bond length. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.77 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 LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.38 Å) and three longer (2.40 Å) Na–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with four equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are two shorter (1.95 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Li1+, and one C4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li2C trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗