Materials Data on Ca2Al3O6F by Materials Project

Abstract

Ca2Al3O6F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.57 Å. There are a spread of Ca–F bond distances ranging from 2.31–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. The Ca–F bond length is 2.30 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. There are one shorter (2.71 Å) and one longer (2.75 Å) Ca–F bond lengths. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two Al3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.