Materials Data on Li3Mn2P2(CO7)2 by Materials Project

Abstract

Li3Mn2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 1.91–2.54 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 2.04–2.62 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 2.03–2.75 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.76 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 2.00–2.71 Å. In the sixth 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 2.03–2.27 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 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 are a spread of C–O bond distances ranging from 1.23–1.34 Å. 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 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. In the fourth 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 1.26–1.32 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 four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second 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 42–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third 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 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth 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 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+3.50+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom.