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Title: Materials Data on Ba3In2P6(HO3)6 by Materials Project

Abstract

Ba3In2P6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the second In1+ site, In1+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All In–O bond lengths are 2.14 Å. There are two inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 45–46°. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195167
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; Ba3In2P6(HO3)6; Ba-H-In-O-P
OSTI Identifier:
1680380
DOI:
https://doi.org/10.17188/1680380

Citation Formats

The Materials Project. Materials Data on Ba3In2P6(HO3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680380.
The Materials Project. Materials Data on Ba3In2P6(HO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1680380
The Materials Project. 2020. "Materials Data on Ba3In2P6(HO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1680380. https://www.osti.gov/servlets/purl/1680380. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680380,
title = {Materials Data on Ba3In2P6(HO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3In2P6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the second In1+ site, In1+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All In–O bond lengths are 2.14 Å. There are two inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom.},
doi = {10.17188/1680380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}