skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on InPH2O5 by Materials Project

Abstract

InPH2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five equivalent PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+,more » and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505551
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; InPH2O5; H-In-O-P
OSTI Identifier:
1262584
DOI:
10.17188/1262584

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on InPH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262584.
Persson, Kristin, & Project, Materials. Materials Data on InPH2O5 by Materials Project. United States. doi:10.17188/1262584.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on InPH2O5 by Materials Project". United States. doi:10.17188/1262584. https://www.osti.gov/servlets/purl/1262584. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262584,
title = {Materials Data on InPH2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {InPH2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five equivalent PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.},
doi = {10.17188/1262584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: