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Title: Materials Data on BaTiMn2(SiO5)2 by Materials Project

Abstract

BaTiMn2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°.more » There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1200625
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; BaTiMn2(SiO5)2; Ba-Mn-O-Si-Ti
OSTI Identifier:
1685741
DOI:
https://doi.org/10.17188/1685741

Citation Formats

The Materials Project. Materials Data on BaTiMn2(SiO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685741.
The Materials Project. Materials Data on BaTiMn2(SiO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685741
The Materials Project. 2020. "Materials Data on BaTiMn2(SiO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685741. https://www.osti.gov/servlets/purl/1685741. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1685741,
title = {Materials Data on BaTiMn2(SiO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiMn2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom.},
doi = {10.17188/1685741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}