Materials Data on Sr10P6BrO24F by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696358· OSTI ID:1696358

Sr10P6O24BrF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.62 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. The Sr–Br bond length is 2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2-, one Br1-, and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. The Sr–Br bond length is 3.46 Å. The Sr–F bond length is 2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.41 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.24 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 3-coordinate geometry to six Sr2+, six O2-, and one F1- atom. The Br–F bond length is 3.13 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ and one Br1- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1696358
• Report Number(s): mp-1218918
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-F-O-P-Sr
Sr10P6BrO24F
crystal structure