Title: Materials Data on LiCa9Mg(PO4)7 by Materials Project

Abstract

Ca9MgLi(PO4)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.76 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 2.32 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Li–O bond lengths. There are thirty-six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in amore » 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 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 2.42–2.97 Å. In the sixth 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 2.42–2.97 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.66 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.90 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. In the twenty-ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the thirtieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. In the thirty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.72 Å. In the thirty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the thirty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the thirty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.62 Å. In the thirty-fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.62 Å. In the thirty-sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.10 Å. There are twenty-eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one 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 a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eleventh 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. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the nineteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the twentieth P5+ site, P5+ is bonded in a tetrahedral« less

Authors:

The Materials Project

Publication Date:

Sun Feb 23 00:00:00 EST 2014

Other Number(s):

mp-686484

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; LiCa9Mg(PO4)7; Ca-Li-Mg-O-P

OSTI Identifier:

1284343

DOI:

https://doi.org/10.17188/1284343