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Title: Materials Data on Ca2Si3Pb3O11 by Materials Project

Abstract

Ca2Pb3Si3O11 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 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 2.40–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.46 Å) and three longer (2.79 Å) Ca–O bond lengths. 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 one shorter (2.22 Å) and two longer (2.32 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distancesmore » ranging from 2.26–2.68 Å. There are two inequivalent Si4+ sites. In the first 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. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one 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 edge and corner-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+, two Pb2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214269
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; Ca2Si3Pb3O11; Ca-O-Pb-Si
OSTI Identifier:
1738393
DOI:
https://doi.org/10.17188/1738393

Citation Formats

The Materials Project. Materials Data on Ca2Si3Pb3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738393.
The Materials Project. Materials Data on Ca2Si3Pb3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1738393
The Materials Project. 2020. "Materials Data on Ca2Si3Pb3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1738393. https://www.osti.gov/servlets/purl/1738393. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738393,
title = {Materials Data on Ca2Si3Pb3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Pb3Si3O11 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 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 2.40–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.46 Å) and three longer (2.79 Å) Ca–O bond lengths. 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 one shorter (2.22 Å) and two longer (2.32 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.68 Å. There are two inequivalent Si4+ sites. In the first 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. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one 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 edge and corner-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+, two Pb2+, and one Si4+ atom.},
doi = {10.17188/1738393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}