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Title: Materials Data on Co5P4H8(O8F)2 by Materials Project

Abstract

Co5P4H8(O8F)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form distorted CoO5F octahedra that share corners with two CoO4F2 octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.66–2.17 Å. The Co–F bond length is 2.17 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four CoO5F octahedra and corners with four equivalent PHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.90 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.06 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with two CoO5F octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Co–O bondmore » distances ranging from 2.02–2.17 Å. The Co–F bond length is 2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four CoO5F octahedra. The corner-sharing octahedra tilt angles range from 35–61°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six CoO5F octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.20+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three Co+1.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214356
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; Co5P4H8(O8F)2; Co-F-H-O-P
OSTI Identifier:
1708133
DOI:
https://doi.org/10.17188/1708133

Citation Formats

The Materials Project. Materials Data on Co5P4H8(O8F)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708133.
The Materials Project. Materials Data on Co5P4H8(O8F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708133
The Materials Project. 2019. "Materials Data on Co5P4H8(O8F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708133. https://www.osti.gov/servlets/purl/1708133. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708133,
title = {Materials Data on Co5P4H8(O8F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Co5P4H8(O8F)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form distorted CoO5F octahedra that share corners with two CoO4F2 octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.66–2.17 Å. The Co–F bond length is 2.17 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four CoO5F octahedra and corners with four equivalent PHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.90 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.06 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with two CoO5F octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. The Co–F bond length is 2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four CoO5F octahedra. The corner-sharing octahedra tilt angles range from 35–61°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six CoO5F octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.20+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three Co+1.20+ atoms.},
doi = {10.17188/1708133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}