Materials Data on Sr10Mn8B2O25 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1679611· OSTI ID:1679611

Sr10Mn8B2O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten 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 2.58–2.80 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 2.62–2.79 Å. In the third 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 2.60–2.90 Å. In the fourth 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 2.58–2.80 Å. In the fifth 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 2.59–2.90 Å. In the sixth 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 2.56–3.20 Å. In the seventh 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 2.60–3.25 Å. In the eighth 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 2.63–3.20 Å. In the ninth 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 2.59–3.23 Å. In the tenth 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 2.62–3.24 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three MnO5 square pyramids, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the third 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 1.93–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with three equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the fifth 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 1.92–2.09 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.84 Å) Mn–O bond length. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the eighth 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 1.93–2.21 Å. In the ninth 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 1.94–2.04 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 is two shorter (1.39 Å) and one longer (1.43 Å) B–O bond length. 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 (1.43 Å) B–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the fifth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth 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 octahedra tilt angles range from 4–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two 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: 1679611
• Report Number(s): mp-1219888
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Mn-O-Sr
Sr10Mn8B2O25
crystal structure