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Title: Materials Data on Ca2Mn2B4O13 by Materials Project

Abstract

Ca2Mn2B4O13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and four longer (2.15 Å) Mn–O bond lengths. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (1.92 Å) and two longer (2.23 Å) Mn–O bond lengths. In the third Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–O bond distances ranging from 1.87–2.16 Å. There are three 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 rangingmore » from 1.44–1.55 Å. In the second 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 1.44–1.54 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Mn5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mn5+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1201306
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; Ca2Mn2B4O13; B-Ca-Mn-O
OSTI Identifier:
1729621
DOI:
https://doi.org/10.17188/1729621

Citation Formats

The Materials Project. Materials Data on Ca2Mn2B4O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729621.
The Materials Project. Materials Data on Ca2Mn2B4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1729621
The Materials Project. 2019. "Materials Data on Ca2Mn2B4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1729621. https://www.osti.gov/servlets/purl/1729621. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729621,
title = {Materials Data on Ca2Mn2B4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Mn2B4O13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and four longer (2.15 Å) Mn–O bond lengths. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (1.92 Å) and two longer (2.23 Å) Mn–O bond lengths. In the third Mn5+ site, Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–O bond distances ranging from 1.87–2.16 Å. There are three 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 1.44–1.55 Å. In the second 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 1.44–1.54 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Mn5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Mn5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mn5+, and one B3+ atom.},
doi = {10.17188/1729621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}