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Title: Materials Data on MgTl2(PO4)4 by Materials Project

Abstract

MgTl2(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTl2(PO4)4 sheet oriented in the (1, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.17 Å) Mg–O bond lengths. Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.70 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O sites. In the first O site, O is bondedmore » in a distorted single-bond geometry to one Tl and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.« less

Publication Date:
Other Number(s):
mp-1192073
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; MgTl2(PO4)4; Mg-O-P-Tl
OSTI Identifier:
1744838
DOI:
https://doi.org/10.17188/1744838

Citation Formats

The Materials Project. Materials Data on MgTl2(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744838.
The Materials Project. Materials Data on MgTl2(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1744838
The Materials Project. 2020. "Materials Data on MgTl2(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1744838. https://www.osti.gov/servlets/purl/1744838. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744838,
title = {Materials Data on MgTl2(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTl2(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTl2(PO4)4 sheet oriented in the (1, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.17 Å) Mg–O bond lengths. Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.70 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Tl and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Tl and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.},
doi = {10.17188/1744838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}