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

Title: Materials Data on K4Ti3Co(PO4)6 by Materials Project

Abstract

K4Ti3Co(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.03 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–Omore » bond distances ranging from 1.93–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–42°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-706228
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; K4Ti3Co(PO4)6; Co-K-O-P-Ti
OSTI Identifier:
1286121
DOI:
https://doi.org/10.17188/1286121

Citation Formats

The Materials Project. Materials Data on K4Ti3Co(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286121.
Copy to clipboard
The Materials Project. Materials Data on K4Ti3Co(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1286121
Copy to clipboard
The Materials Project. 2020. "Materials Data on K4Ti3Co(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1286121. https://www.osti.gov/servlets/purl/1286121. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1286121,
title = {Materials Data on K4Ti3Co(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Ti3Co(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.03 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–42°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.},
doi = {10.17188/1286121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1286121
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: