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Title: Materials Data on Co9Te5(PbO5)6 by Materials Project

Abstract

Co9Te5(PbO5)6 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Co+3.11+ sites. In the first Co+3.11+ site, Co+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.29 Å) Co–O bond lengths. In the second Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.11+ site, Co+3.11+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent TeO6 octahedra. All Co–O bond lengths are 2.13 Å. In the fourth Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging frommore » 2.10–2.12 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.95 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with five CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+3.11+, two Pb2+, and one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203045
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; Co9Te5(PbO5)6; Co-O-Pb-Te
OSTI Identifier:
1732440
DOI:
https://doi.org/10.17188/1732440

Citation Formats

The Materials Project. Materials Data on Co9Te5(PbO5)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732440.
The Materials Project. Materials Data on Co9Te5(PbO5)6 by Materials Project. United States. doi:https://doi.org/10.17188/1732440
The Materials Project. 2020. "Materials Data on Co9Te5(PbO5)6 by Materials Project". United States. doi:https://doi.org/10.17188/1732440. https://www.osti.gov/servlets/purl/1732440. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732440,
title = {Materials Data on Co9Te5(PbO5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Co9Te5(PbO5)6 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Co+3.11+ sites. In the first Co+3.11+ site, Co+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.29 Å) Co–O bond lengths. In the second Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.11+ site, Co+3.11+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent TeO6 octahedra. All Co–O bond lengths are 2.13 Å. In the fourth Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.95 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with five CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+3.11+, two Pb2+, and one Te4+ atom.},
doi = {10.17188/1732440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}