Materials Data on LiHfPCO7 by Materials Project
Abstract
LiHfCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Hf4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Hf4+, and one C4+ atom. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-754075
- 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; LiHfPCO7; C-Hf-Li-O-P
- OSTI Identifier:
- 1289238
- DOI:
- https://doi.org/10.17188/1289238
Citation Formats
The Materials Project. Materials Data on LiHfPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289238.
The Materials Project. Materials Data on LiHfPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1289238
The Materials Project. 2020.
"Materials Data on LiHfPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1289238. https://www.osti.gov/servlets/purl/1289238. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1289238,
title = {Materials Data on LiHfPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiHfCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Hf4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Hf4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Hf4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.},
doi = {10.17188/1289238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}