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Title: Materials Data on In2Si2Pb2O9 by Materials Project

Abstract

In2Pb2Si2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.86 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 corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra.more » The corner-sharing octahedra tilt angles range from 48–63°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra 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 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two In3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OIn2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two equivalent Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542840
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; In2Si2Pb2O9; In-O-Pb-Si
OSTI Identifier:
1266755
DOI:
10.17188/1266755

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In2Si2Pb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266755.
Persson, Kristin, & Project, Materials. Materials Data on In2Si2Pb2O9 by Materials Project. United States. doi:10.17188/1266755.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In2Si2Pb2O9 by Materials Project". United States. doi:10.17188/1266755. https://www.osti.gov/servlets/purl/1266755. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266755,
title = {Materials Data on In2Si2Pb2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In2Pb2Si2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.86 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 corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra 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 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two In3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OIn2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two equivalent Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Si4+ atom.},
doi = {10.17188/1266755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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