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Title: Materials Data on Ca2Zn3Si3PbO12 by Materials Project

Abstract

Ca2Zn3PbSi3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with six SiO4 tetrahedra, edges with two ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms tomore » form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) Pb–O bond lengths. 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 four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–68°. There is three shorter (1.65 Å) and one 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 corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–71°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200437
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; Ca2Zn3Si3PbO12; Ca-O-Pb-Si-Zn
OSTI Identifier:
1712118
DOI:
https://doi.org/10.17188/1712118

Citation Formats

The Materials Project. Materials Data on Ca2Zn3Si3PbO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712118.
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The Materials Project. Materials Data on Ca2Zn3Si3PbO12 by Materials Project. United States. doi:https://doi.org/10.17188/1712118
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The Materials Project. 2020. "Materials Data on Ca2Zn3Si3PbO12 by Materials Project". United States. doi:https://doi.org/10.17188/1712118. https://www.osti.gov/servlets/purl/1712118. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1712118,
title = {Materials Data on Ca2Zn3Si3PbO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Zn3PbSi3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with six SiO4 tetrahedra, edges with two ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) Pb–O bond lengths. 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 four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–68°. There is three shorter (1.65 Å) and one 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 corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–71°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom.},
doi = {10.17188/1712118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1712118
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