Materials Data on Sr5B3ClO9 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268686· OSTI ID:1268686

Sr5(BO3)3Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. Both Sr–Cl bond lengths are 3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. There are one shorter (2.92 Å) and one longer (3.26 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.27 Å) and one longer (3.28 Å) O–Cl bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.

• 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: 1268686
• Report Number(s): mp-555203
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cl-O-Sr
Sr5B3ClO9
crystal structure