Materials Data on Sr20P12Br3O48F by Materials Project

Sr20P12O48Br3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one F atom. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. The Sr–Br bond length is 3.12 Å. The Sr–F bond length is 3.07 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one FSr6 octahedra. In the second Br site, Br is bonded to six equivalent Sr atoms to form face-sharing BrSr6 octahedra. F is bonded to six equivalent Sr atoms to form FSr6 octahedra that share faces with two equivalent BrSr6 octahedra.