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Title: Materials Data on BaIn2(P2O7)2 by Materials Project

Abstract

BaIn2P4O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.17 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ 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 2.13–2.22 Å. In the second In3+ site, In3+ 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 2.14–2.18 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 InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedramore » tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1205018
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; BaIn2(P2O7)2; Ba-In-O-P
OSTI Identifier:
1738656
DOI:
https://doi.org/10.17188/1738656

Citation Formats

The Materials Project. Materials Data on BaIn2(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738656.
The Materials Project. Materials Data on BaIn2(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738656
The Materials Project. 2020. "Materials Data on BaIn2(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738656. https://www.osti.gov/servlets/purl/1738656. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738656,
title = {Materials Data on BaIn2(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaIn2P4O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.17 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ 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 2.13–2.22 Å. In the second In3+ site, In3+ 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 2.14–2.18 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 InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1738656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}