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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCo2(PO4)2 by Materials Project

BaCo2(PO4)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 PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six shorter (2.91 Å) and six longer (3.20 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 PO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–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 P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCoP2O7 by Materials Project

BaCoP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Co(PO4)2 by Materials Project

Ba2Co(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with three equivalent CoO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.07–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent BaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one BaO7 pentagonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗