Materials Data on Sr2Cu(BO3)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313499· OSTI ID:1313499

Sr2Cu(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.74 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ 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: 1313499
• Report Number(s): mp-9660
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cu-O-Sr
Sr2Cu(BO3)2
crystal structure