Materials Data on Sr4Mn3BO10 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1719455· OSTI ID:1719455

Sr4Mn3BO3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.21 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 2.59–2.88 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.43 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn3+ 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: 1719455
• Report Number(s): mp-1208742
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Mn-O-Sr
Sr4Mn3BO10
crystal structure