Title: Materials Data on Li2Mg11(WO4)12 by Materials Project

Abstract

Li2Mg11(WO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.31 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 and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.13–2.32 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 and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.13–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra.more » There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are fourteen 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 MgO6 octahedra. There are four shorter (2.05 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 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, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 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 a faceface with one LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 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 MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 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, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.01–2.30 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 MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the ninth 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 MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the fourteenth 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 MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. There are sixteen inequivalent W6+ sites. In the first W6+ site, W6+ 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 27–63°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the second W6+ site, W6+ 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 two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of W–O bond distances ranging from 1.75–1.88 Å. In the fourth W6+ site, W6+ 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 26–61°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of W–O bond distances ranging from 1.77–1.86 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of W–O bond distances ranging from 1.78–1.90 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of W–O bond distances ranging from 1.74–1.87 Å. In the eighth W6+ site, W6+ 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 25–62°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the ninth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of W–O bond distances ranging from 1.77–1.86 Å. In the tenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of W–O bond distances ranging from 1.77–1.89 Å. In the eleventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of W–O bond distances ranging from 1.77–1.87 Å. In the twelfth W6+ site, W6+ 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 26–61°. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the thirteenth W6+ site, W6+ 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 25–62°. There are a spread of W–O bond distances ranging from 1.78–1.86 Å. In the fourteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of W–O bond distances ranging from 1.78–1.89 Å. In the fifteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of W–O bond distances ranging from 1.76–1.87 Å. In the sixteenth W6+ site, W6+ 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 26–62°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a single-b« less

Authors:

The Materials Project

Publication Date:

Sat Nov 16 00:00:00 EST 2019

Other Number(s):

mp-764817

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li2Mg11(WO4)12; Li-Mg-O-W

OSTI Identifier:

1295326

DOI:

https://doi.org/10.17188/1295326