U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on In2P2O7 by Materials Project
Abstract
In2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.80–2.94 Å. In the second In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 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 three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17100
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; In2P2O7; In-O-P
- OSTI Identifier:
- 1192332
- DOI:
- https://doi.org/10.17188/1192332
Citation Formats
The Materials Project. Materials Data on In2P2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192332.
The Materials Project. Materials Data on In2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192332
The Materials Project. 2020.
"Materials Data on In2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192332. https://www.osti.gov/servlets/purl/1192332. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192332,
title = {Materials Data on In2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {In2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.80–2.94 Å. In the second In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 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 three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two In2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three In2+ and one P5+ atom.},
doi = {10.17188/1192332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}