U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3P3I2 by Materials Project
Abstract
Ba3P3I2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P+1.33- and three equivalent I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with four BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–115°. There are a spread of Ba–P bond distances ranging from 3.25–3.55 Å. There are two shorter (3.57 Å) and one longer (3.69 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to five P+1.33- and three I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with two equivalent BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–112°. There are a spread of Ba–P bond distances ranging from 3.19–3.41 Å. There are two shorter (3.53 Å) and one longer (3.69 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six P+1.33- andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-30220
- 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; Ba3P3I2; Ba-I-P
- OSTI Identifier:
- 1204633
- DOI:
- https://doi.org/10.17188/1204633
Citation Formats
The Materials Project. Materials Data on Ba3P3I2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204633.
The Materials Project. Materials Data on Ba3P3I2 by Materials Project. United States. doi:https://doi.org/10.17188/1204633
The Materials Project. 2020.
"Materials Data on Ba3P3I2 by Materials Project". United States. doi:https://doi.org/10.17188/1204633. https://www.osti.gov/servlets/purl/1204633. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204633,
title = {Materials Data on Ba3P3I2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3P3I2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P+1.33- and three equivalent I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with four BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–115°. There are a spread of Ba–P bond distances ranging from 3.25–3.55 Å. There are two shorter (3.57 Å) and one longer (3.69 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to five P+1.33- and three I1- atoms to form distorted BaP5I3 hexagonal bipyramids that share corners with four equivalent BaP5I3 hexagonal bipyramids, corners with four PBa5P octahedra, edges with two equivalent BaP5I3 hexagonal bipyramids, and faces with three BaP5I3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–112°. There are a spread of Ba–P bond distances ranging from 3.19–3.41 Å. There are two shorter (3.53 Å) and one longer (3.69 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six P+1.33- and four I1- atoms. There are a spread of Ba–P bond distances ranging from 3.29–3.57 Å. There are a spread of Ba–I bond distances ranging from 3.63–4.17 Å. There are three inequivalent P+1.33- sites. In the first P+1.33- site, P+1.33- is bonded in a 6-coordinate geometry to six Ba2+ and two P+1.33- atoms. There are one shorter (2.15 Å) and one longer (2.17 Å) P–P bond lengths. In the second P+1.33- site, P+1.33- is bonded to five Ba2+ and one P+1.33- atom to form distorted PBa5P octahedra that share corners with four BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with six equivalent IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with two equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 56°. In the third P+1.33- site, P+1.33- is bonded to five Ba2+ and one P+1.33- atom to form distorted PBa5P octahedra that share corners with four BaP5I3 hexagonal bipyramids, corners with two equivalent PBa5P octahedra, corners with two equivalent IBa5 trigonal bipyramids, edges with four PBa5P octahedra, edges with three equivalent IBa5 trigonal bipyramids, and a faceface with one PBa5P octahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with eight PBa5P octahedra, edges with five PBa5P octahedra, and edges with four equivalent IBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–45°. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1204633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}