Materials Data on SrB4O7 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267683· OSTI ID:1267683

SrB4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.57 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two equivalent B3+ 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: 1267683
• Report Number(s): mp-5540
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-O-Sr
SrB4O7
crystal structure