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Title: Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project

Abstract

Ca5MnSi9(Pb3O11)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.45 Å) and three longer (2.78 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.15 Å. There are twomore » inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Pb2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2SiPb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-651786
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; Ca5MnSi9(Pb3O11)3; Ca-Mn-O-Pb-Si
OSTI Identifier:
1281101
DOI:
https://doi.org/10.17188/1281101

Citation Formats

The Materials Project. Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281101.
The Materials Project. Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281101
The Materials Project. 2020. "Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281101. https://www.osti.gov/servlets/purl/1281101. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281101,
title = {Materials Data on Ca5MnSi9(Pb3O11)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5MnSi9(Pb3O11)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.45 Å) and three longer (2.78 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Pb2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2SiPb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Mn2+, and one Si4+ atom.},
doi = {10.17188/1281101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}