Materials Data on Sr20P12Br3ClO48 by Materials Project

Abstract

Sr20P12O48Br3Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first 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 2.60–2.90 Å. 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 2.60–2.90 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 2.60–2.91 Å. In the fourth 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 2.60–2.91 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the sixth 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 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the seventh 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 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. In the ninth 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 2.43–3.03 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the tenth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. The Sr–Br bond length is 3.19 Å. The Sr–Cl bond length is 3.18 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate 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 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the fourth O site, O is bonded in a 1-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 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. The O–P bond length is 1.56 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. The O–P bond length is 1.57 Å. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. The O–P bond length is 1.56 Å. In the twenty-first O site, O is bonded in a distorted single-bond 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 face-sharing BrSr6 octahedra. In the second 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 ClSr6 octahedra. Cl is bonded to six Sr atoms to form ClSr6 octahedra that share faces with two equivalent BrSr6 octahedra.