Materials Data on Sr3Al2P(O2F5)2 by Materials Project
Sr3Al2P(O2F5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.83 Å. There are a spread of Sr–F bond distances ranging from 2.38–2.70 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.84 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.93 Å. In the third Sr site, Sr is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.75–1.86 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Al–O bond length is 1.90 Å. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. There are ten inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the third F site, F is bonded in a 3-coordinate geometry to two Sr and one Al atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two Sr and one Al atom. In the eighth F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the ninth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom.