Materials Data on Sr20P12Br(O16F)3 by Materials Project

Abstract

Sr20P12Br(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.59–2.96 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 2.58–2.99 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 2.57–3.09 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 2.59–3.07 Å. In the fifth 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 2.56–3.09 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the seventh 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 2.60–2.96 Å. In the eighth 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 2.59–2.99 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.43 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. The Sr–Br bond length is 2.97 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. The Sr–Br bond length is 2.95 Å. In the twelfth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. The Sr–F bond length is 2.45 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. The Sr–Br bond length is 2.96 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.43 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. The Sr–F bond length is 2.52 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. The Sr–F bond length is 2.43 Å. In the seventeenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the eighteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.52 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.43 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. The Sr–F bond length is 2.52 Å. There are twelve 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. In the third 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 fourth 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 fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth 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 seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth 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 ninth 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 tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth 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 forty-eight 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 distorted single-bond geometry to two 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 1-coordinate geometry to two 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 distorted single-bond geometry to two 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. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. 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 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate 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. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. Br is bonded in a 3-coordinate geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.