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Title: Materials Data on BaTlP3O11 by Materials Project

Abstract

BaTlP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. Tl is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 1.98–2.80 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.more » In the third O site, O is bonded in a distorted single-bond geometry to one Ba, one Tl, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Tl atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tl and two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one Tl atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms.« less

Publication Date:
Other Number(s):
mp-1182629
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; BaTlP3O11; Ba-O-P-Tl
OSTI Identifier:
1651802
DOI:
https://doi.org/10.17188/1651802

Citation Formats

The Materials Project. Materials Data on BaTlP3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651802.
The Materials Project. Materials Data on BaTlP3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1651802
The Materials Project. 2020. "Materials Data on BaTlP3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1651802. https://www.osti.gov/servlets/purl/1651802. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1651802,
title = {Materials Data on BaTlP3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTlP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. Tl is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 1.98–2.80 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba, one Tl, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Tl atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tl and two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one Tl atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms.},
doi = {10.17188/1651802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}