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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Fe3(P2O9)2 by Materials Project

Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe2(PO4)2 by Materials Project

BaFe2(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 FeO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.92 Å) and six longer (3.18 Å) Ba–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–53°. 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 single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe2(P2O7)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 BaFe2(P2O7)2 by Materials Project

BaFe2(P2O7)2 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 2.81–3.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 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 three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, 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 distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe2(PO4)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 BaFe2(PO4)2 by Materials Project

BaFe2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ba–O bond distances ranging from 2.91–3.38 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Fe2+, 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. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe3(PO4)3 by Materials Project

BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.02 Å) and two longer (2.14 Å) Fe–O bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.15–2.17 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 four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is two shorter (1.54 Å) and two longer (1.59 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Fe+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗