DOI: 10.17188/1302086
title: Materials Data on Na2LiMnPCO7 by Materials Project

description: Na2LiMnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.94 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.85 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. There are four inequivalent Li1+ sites. In the first 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 2.12–2.78 Å. In the second 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 2.12–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.56 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–65°. 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 MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There is one shorter (1.54 Å) and three 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 corners with two equivalent MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Li1+, one Mn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Na1+, one Mn2+, and one P5+ atom to form distorted corner-sharing ONa2MnP tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Na1+, one Mn2+, and one P5+ atom to form distorted ONa2MnP tetrahedra that share corners with two equivalent ONa3MnC trigonal bipyramids and an edgeedge with one ONa2LiC tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Li1+, one Mn2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Na1+, one Mn2+, and one C4+ atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded to two Na1+, one Li1+, and one C4+ atom to form distorted ONa2LiC tetrahedra that share corners with two equivalent ONa3MnC trigonal bipyramids and an edgeedge with one ONa2MnP tetrahedra.