SEARCH · Search NASA
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
Rb9Fe7(PO4)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.49 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.28 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. There are five 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 FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.55 Å) and two 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 a cornercorner with one FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom.
Rb2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 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 six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Fe, and one P atom.
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