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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
Sr5Fe3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.44–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.73 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.45–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.76 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.46–2.76 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.35–2.71 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.46–2.78 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–F bond distances ranging from 1.92–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–F bond distances ranging from 1.90–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the fifth Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the sixth Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one Fe3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Fe3+ atom. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the thirty-third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Fe3+ atom. In the thirty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Fe3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Fe3+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Fe3+ 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