Title: Materials Data on Ca10VP5(O12F)2 by Materials Project

Abstract

Ca10VP5(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first 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 2.37–2.74 Å. The Ca–F bond length is 2.32 Å. In the second 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 2.39–2.88 Å. In the third 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 2.42–2.88 Å. In the fourth 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 2.38–2.73 Å. The Ca–F bond length is 2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distancesmore » ranging from 2.39–2.59 Å. The Ca–F bond length is 2.35 Å. In the sixth 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 2.38–2.75 Å. The Ca–F bond length is 2.32 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.65 Å. The Ca–F bond length is 2.34 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 2.32–2.83 Å. The Ca–F bond length is 2.31 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.74 Å) V–O bond length. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 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 two equivalent CaO6F pentagonal bipyramids. 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 to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and an edgeedge with one CaO6F pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ 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 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ 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 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-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. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-05-02

Other Number(s):

mp-1214126

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; Ca10VP5(O12F)2; Ca-F-O-P-V

OSTI Identifier:

1664224

DOI:

https://doi.org/10.17188/1664224