Materials Data on Li7Mn3P3(CO7)3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758017· OSTI ID:1758017

Li7Mn3P3(CO7)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 1.94–2.55 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 64–86°. There are a spread of Li–O bond distances ranging from 2.02–2.38 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 2.03–2.32 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 2.01–2.62 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.20 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. There are two 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 1.26–1.33 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 1.29–1.31 Å. There are two 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 and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form OLi3C tetrahedra that share corners with two equivalent OLi2MnC trigonal pyramids and an edgeedge with one OLi2MnP tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Mn+2.67+, and one C4+ atom to form distorted corner-sharing OLi2MnC trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn+2.67+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+2.67+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn+2.67+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent OLi2MnC trigonal pyramids and an edgeedge with one OLi3C tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1758017
• Report Number(s): mp-1176894
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Li-Mn-O-P
Li7Mn3P3(CO7)3
crystal structure