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Title: Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project

Abstract

Yb6Mn25(O10Cl3)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.43 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.42 Å. In the third Yb site, Yb is bonded in an octahedral geometry to six O atoms. There are one shorter (2.22 Å) and five longer (2.23 Å) Yb–O bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.97 Å. In the third Mn site, Mn is bonded in amore » distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.76 Å) and one longer (3.04 Å) Mn–Cl bond lengths. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (3.01 Å) Mn–Cl bond lengths. In the fifth Mn site, Mn is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Mn–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to one Yb and two equivalent Mn atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Yb and two equivalent Mn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Yb and two Mn atoms. In the fifth O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Mn atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four Mn atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216256
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Yb6Mn25(Cl3O10)4; Cl-Mn-O-Yb
OSTI Identifier:
1687853
DOI:
https://doi.org/10.17188/1687853

Citation Formats

The Materials Project. Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687853.
The Materials Project. Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project. United States. doi:https://doi.org/10.17188/1687853
The Materials Project. 2020. "Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project". United States. doi:https://doi.org/10.17188/1687853. https://www.osti.gov/servlets/purl/1687853. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1687853,
title = {Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb6Mn25(O10Cl3)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.43 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.42 Å. In the third Yb site, Yb is bonded in an octahedral geometry to six O atoms. There are one shorter (2.22 Å) and five longer (2.23 Å) Yb–O bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.97 Å. In the third Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.76 Å) and one longer (3.04 Å) Mn–Cl bond lengths. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (3.01 Å) Mn–Cl bond lengths. In the fifth Mn site, Mn is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Mn–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to one Yb and two equivalent Mn atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Yb and two equivalent Mn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Yb and two Mn atoms. In the fifth O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Mn atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four Mn atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms.},
doi = {10.17188/1687853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}