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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
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
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
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
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
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
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
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
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
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
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
Fe(P2O5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe(P2O5)2 framework. In the Fe(P2O5)2 framework, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.73 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms.
KCoP3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.82 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Co–O bond lengths are 2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ 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
RbNdP4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.14 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.53 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.52 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ 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
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
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