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Title: Materials Data on TiNb2Zn(PbO3)4 by Materials Project

Abstract

TiNb2Zn(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two NbO6 octahedra and corners withmore » four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Zn–O bond distances ranging from 1.99–2.39 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.29 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and three equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-684723
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; TiNb2Zn(PbO3)4; Nb-O-Pb-Ti-Zn
OSTI Identifier:
1283979
DOI:
10.17188/1283979

Citation Formats

The Materials Project. Materials Data on TiNb2Zn(PbO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283979.
The Materials Project. Materials Data on TiNb2Zn(PbO3)4 by Materials Project. United States. doi:10.17188/1283979.
The Materials Project. 2020. "Materials Data on TiNb2Zn(PbO3)4 by Materials Project". United States. doi:10.17188/1283979. https://www.osti.gov/servlets/purl/1283979. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283979,
title = {Materials Data on TiNb2Zn(PbO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNb2Zn(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Zn–O bond distances ranging from 1.99–2.39 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.29 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and three equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms.},
doi = {10.17188/1283979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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