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Title: Materials Data on Sr10Mn8B2O25 by Materials Project

Abstract

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 elevenmore » 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.« less

Publication Date:
Other Number(s):
mp-1219888
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr10Mn8B2O25; B-Mn-O-Sr
OSTI Identifier:
1679611
DOI:
https://doi.org/10.17188/1679611

Citation Formats

The Materials Project. Materials Data on Sr10Mn8B2O25 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679611.
The Materials Project. Materials Data on Sr10Mn8B2O25 by Materials Project. United States. doi:https://doi.org/10.17188/1679611
The Materials Project. 2019. "Materials Data on Sr10Mn8B2O25 by Materials Project". United States. doi:https://doi.org/10.17188/1679611. https://www.osti.gov/servlets/purl/1679611. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679611,
title = {Materials Data on Sr10Mn8B2O25 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1679611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}