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Title: Materials Data on MgTi2(PO5)2 by Materials Project

Abstract

MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. Inmore » the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-561065
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; MgTi2(PO5)2; Mg-O-P-Ti
OSTI Identifier:
1271793
DOI:
https://doi.org/10.17188/1271793

Citation Formats

The Materials Project. Materials Data on MgTi2(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271793.
The Materials Project. Materials Data on MgTi2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271793
The Materials Project. 2020. "Materials Data on MgTi2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271793. https://www.osti.gov/servlets/purl/1271793. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271793,
title = {Materials Data on MgTi2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1271793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}