Title: Materials Data on Na2Ca17V2(PO4)14 by Materials Project

Abstract

Na2Ca17V2(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.73 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. There are thirty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the third Ca site, Ca is bondedmore » in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.00 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.64 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the twelfth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.00 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.00 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the sixteenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. In the nineteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the twentieth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.95 Å. In the twenty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the twenty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the twenty-third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the twenty-fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. In the twenty-fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.79 Å. In the twenty-sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the twenty-seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the twenty-eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the twenty-ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the thirtieth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.70 Å. In the thirty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.66 Å. In the thirty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the thirty-third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the thirty-fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. There are four inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are twenty-eight inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twenty-second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twenty-fourth P site, P is bonded to four O« less

Authors:

The Materials Project

Publication Date:

Sat May 31 00:00:00 EDT 2014

Other Number(s):

mp-706342

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; Na2Ca17V2(PO4)14; Ca-Na-O-P-V

OSTI Identifier:

1286173

DOI:

https://doi.org/10.17188/1286173