Materials Data on Sr20P12Br(ClO16)3 by Materials Project

Sr20P12Br(O16Cl)3 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 (2.60 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 six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 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 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond 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 1-coordinate 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. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.