Title: Materials Data on Li3MnV(PO4)3 by Materials Project

Abstract

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.30 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.50 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometrymore » to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.53 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.50 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.47 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.38 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.18 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.38 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. There are twelve 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.52 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 a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is one shorter (1.55 Å) and three 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 corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP tetrahedra. In the thirty-eighth O2- sit« less

Authors:

The Materials Project

Publication Date:

2020-08-03

Other Number(s):

mp-775435

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; Li3MnV(PO4)3; Li-Mn-O-P-V

OSTI Identifier:

1303132

DOI:

https://doi.org/10.17188/1303132