DOI: 10.17188/1302116
title: Materials Data on NaLi5Mn2P2(CO7)2 by Materials Project

description: NaLi5Mn2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.20–2.65 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.77 Å. There are ten inequivalent Li1+ sites. In the first 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 1.97–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.64 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 2.06–2.73 Å. In the fourth 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 2.05–2.62 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.81 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 2.10–2.63 Å. In the seventh 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 2.09–2.63 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.82 Å. In the ninth 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 1.98–2.52 Å. In the tenth 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 1.97–2.48 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 2.13–2.55 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.21 Å. In the third 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 2.12–2.53 Å. In the fourth 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 2.13–2.31 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second 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 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 in a tetrahedral geometry to four O2- atoms. 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 a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one NaO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 a cornercorner with one NaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Li1+, and one C4+ atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent OLi2MnP trigonal pyramids and an edgeedge with one ONaLiMnP tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Mn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, one Li1+, one Mn2+, and one P5+ atom to form distorted ONaLiMnP tetrahedra that share corners with two equivalent OLi2MnP trigonal pyramids and an edgeedge with one ONaLi2C tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form corner-sharing OLi2MnP tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form OLi2MnP tetrahedra that share a cornercorner with one OLi2MnP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form OLi2MnP tetrahedra that share corners with two equivalent OLi2MnP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Li1+, one Mn2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Li1+, one Mn2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Mn2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra.