Materials Data on Li5Mg11(WO4)12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689376· OSTI ID:1689376

Li5Mg11(WO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.20–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.18–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.19–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.09 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. There are eight inequivalent W+5.75+ sites. In the first W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of W–O bond distances ranging from 1.85–1.92 Å. In the second W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the third W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of W–O bond distances ranging from 1.87–1.92 Å. In the fifth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the sixth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the seventh W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the eighth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of W–O bond distances ranging from 1.89–1.91 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom.

• 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: 1689376
• Report Number(s): mp-1177113
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mg-O-W
Li5Mg11(WO4)12
crystal structure