Title: Materials Data on Ca10P6ClO24F by Materials Project

Abstract

Ca10P6O24ClF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.29–2.75 Å. The Ca–Cl bond length is 2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. The Ca–F bond length is 2.36 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.47 Å) and three longer (2.84 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.74 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spreadmore » of Ca–O bond distances ranging from 2.42–2.86 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.77 Å. The Ca–Cl bond length is 2.68 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. The Ca–F bond length is 2.35 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.72 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.84 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ca–O bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one F1- atom. The Cl–F bond length is 2.89 Å. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-686571

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; Ca10P6ClO24F; Ca-Cl-F-O-P

OSTI Identifier:

1284352

DOI:

https://doi.org/10.17188/1284352