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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCo2(AsO4)2 by Materials Project

BaCo2(AsO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent AsO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are six shorter (2.98 Å) and six longer (3.27 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.70 Å) and three longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCo2(AsO4)2 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 BaCoAs2O7 by Materials Project

BaCoAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗