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Title: Materials Data on TlZnPO4 by Materials Project

Abstract

ZnTlPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.04 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent TlO8 hexagonal bipyramids, edges withmore » two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-18168
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; TlZnPO4; O-P-Tl-Zn
OSTI Identifier:
1192949
DOI:
https://doi.org/10.17188/1192949

Citation Formats

The Materials Project. Materials Data on TlZnPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192949.
The Materials Project. Materials Data on TlZnPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192949
The Materials Project. 2020. "Materials Data on TlZnPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192949. https://www.osti.gov/servlets/purl/1192949. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192949,
title = {Materials Data on TlZnPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTlPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.04 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent TlO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom.},
doi = {10.17188/1192949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}