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

Title: Materials Data on Ba2P7I by Materials Project

Abstract

Ba2P7I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent I1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.55 Å. There are a spread of Ba–I bond distances ranging from 3.55–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one I1- atom. There are a spread of Ba–P bond distances ranging from 3.39–3.69 Å. The Ba–I bond length is 3.53 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form PBaP3 tetrahedra that share corners with four equivalent IBa5 square pyramids and corners with four equivalent PBa3P2 trigonal bipyramids. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalentmore » Ba2+ and two P+0.43- atoms to form distorted PBa3P2 square pyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with four equivalent PBa3P2 trigonal bipyramids, edges with two equivalent PBa3P2 square pyramids, and edges with two equivalent PBa3P2 trigonal bipyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, edges with three equivalent IBa5 square pyramids, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.35 Å. I1- is bonded to five Ba2+ atoms to form distorted IBa5 square pyramids that share corners with three equivalent PBa3P2 square pyramids, corners with four equivalent IBa5 square pyramids, corners with four equivalent PBaP3 tetrahedra, corners with six equivalent PBa3P2 trigonal bipyramids, edges with four equivalent IBa5 square pyramids, and edges with six equivalent PBa3P2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1188687
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; Ba2P7I; Ba-I-P
OSTI Identifier:
1663811
DOI:
https://doi.org/10.17188/1663811

Citation Formats

The Materials Project. Materials Data on Ba2P7I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663811.
The Materials Project. Materials Data on Ba2P7I by Materials Project. United States. doi:https://doi.org/10.17188/1663811
The Materials Project. 2020. "Materials Data on Ba2P7I by Materials Project". United States. doi:https://doi.org/10.17188/1663811. https://www.osti.gov/servlets/purl/1663811. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1663811,
title = {Materials Data on Ba2P7I by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2P7I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent I1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.55 Å. There are a spread of Ba–I bond distances ranging from 3.55–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one I1- atom. There are a spread of Ba–P bond distances ranging from 3.39–3.69 Å. The Ba–I bond length is 3.53 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form PBaP3 tetrahedra that share corners with four equivalent IBa5 square pyramids and corners with four equivalent PBa3P2 trigonal bipyramids. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form distorted PBa3P2 square pyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with four equivalent PBa3P2 trigonal bipyramids, edges with two equivalent PBa3P2 square pyramids, and edges with two equivalent PBa3P2 trigonal bipyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, edges with three equivalent IBa5 square pyramids, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.35 Å. I1- is bonded to five Ba2+ atoms to form distorted IBa5 square pyramids that share corners with three equivalent PBa3P2 square pyramids, corners with four equivalent IBa5 square pyramids, corners with four equivalent PBaP3 tetrahedra, corners with six equivalent PBa3P2 trigonal bipyramids, edges with four equivalent IBa5 square pyramids, and edges with six equivalent PBa3P2 trigonal bipyramids.},
doi = {10.17188/1663811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}