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Title: Materials Data on NbPb2Se2ClO8 by Materials Project

Abstract

NbPb2Se2O8Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. The Pb–Cl bond length is 2.94 Å. In the second Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.87 Å. There are one shorter (2.95 Å) and one longer (3.21 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bondmore » length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb4+ atom. Cl1- is bonded in a 2-coordinate geometry to three Pb4+ atoms.« less

Publication Date:
Other Number(s):
mp-1193560
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; NbPb2Se2ClO8; Cl-Nb-O-Pb-Se
OSTI Identifier:
1728978
DOI:
https://doi.org/10.17188/1728978

Citation Formats

The Materials Project. Materials Data on NbPb2Se2ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728978.
The Materials Project. Materials Data on NbPb2Se2ClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1728978
The Materials Project. 2020. "Materials Data on NbPb2Se2ClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1728978. https://www.osti.gov/servlets/purl/1728978. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728978,
title = {Materials Data on NbPb2Se2ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbPb2Se2O8Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. The Pb–Cl bond length is 2.94 Å. In the second Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.87 Å. There are one shorter (2.95 Å) and one longer (3.21 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb4+ atom. Cl1- is bonded in a 2-coordinate geometry to three Pb4+ atoms.},
doi = {10.17188/1728978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}