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528 records · Page 30
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DOE OSTI2020

Materials Data on Na3CoO3 by Materials Project

Na3CoO3 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. Co3+ is bonded to four O2- atoms to form edge-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight barium molecules and one Lix0CoO2 framework. In the Lix0CoO2 framework, Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3CoO10 by Materials Project

La2Ti3CoO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.96 Å) Ti–O bond length. Co2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 trigonal pyramids. All Co–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co3O4 by Materials Project

Na2Co3O4 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.83 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 32–75°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoO2 by Materials Project

CsCoO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.56 Å. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.86 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCoO2 by Materials Project

RbCoO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.52 Å. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗