Materials Data on In2Si2Pb2O9 by Materials Project

doi:10.17188/1266755

Title: Materials Data on In2Si2Pb2O9 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-542840

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; In2Si2Pb2O9; In-O-Pb-Si

OSTI Identifier:: 1266755

DOI:: https://doi.org/10.17188/1266755

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                    The Materials Project. Materials Data on In2Si2Pb2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266755.

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                    The Materials Project. Materials Data on In2Si2Pb2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266755

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                    The Materials Project. 2020.  
"Materials Data on In2Si2Pb2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266755.  https://www.osti.gov/servlets/purl/1266755. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1266755,

  title        = {Materials Data on In2Si2Pb2O9 by Materials Project},

  author       = {The Materials Project},

  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         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266755

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