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Title: Materials Data on Si3Ge(PbO2)8 by Materials Project

Abstract

GeSi3(PbO2)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one GeSi3(PbO2)8 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the third 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 2.12–2.37 Å. In the fourth 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 2.12–2.37 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances rangingmore » from 2.11–2.53 Å. In the seventh Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share an edgeedge with one GeO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share edges with two SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+, one Ge4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219641
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; Si3Ge(PbO2)8; Ge-O-Pb-Si
OSTI Identifier:
1687907
DOI:
https://doi.org/10.17188/1687907

Citation Formats

The Materials Project. Materials Data on Si3Ge(PbO2)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687907.
The Materials Project. Materials Data on Si3Ge(PbO2)8 by Materials Project. United States. doi:https://doi.org/10.17188/1687907
The Materials Project. 2020. "Materials Data on Si3Ge(PbO2)8 by Materials Project". United States. doi:https://doi.org/10.17188/1687907. https://www.osti.gov/servlets/purl/1687907. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1687907,
title = {Materials Data on Si3Ge(PbO2)8 by Materials Project},
author = {The Materials Project},
abstractNote = {GeSi3(PbO2)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one GeSi3(PbO2)8 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the third 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 2.12–2.37 Å. In the fourth 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 2.12–2.37 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–3.02 Å. In the sixth 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 2.11–2.53 Å. In the seventh Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share an edgeedge with one GeO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share edges with two SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+, one Ge4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.},
doi = {10.17188/1687907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}