Materials Data on Li2MgZr2H4(OF3)4 by Materials Project

Dataset · Thu Apr 18 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1687156· OSTI ID:1687156

Li2MgZr2H4(OF3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to one O and four F atoms to form distorted edge-sharing LiOF4 trigonal bipyramids. The Li–O bond length is 2.13 Å. There are a spread of Li–F bond distances ranging from 1.89–2.16 Å. Mg is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Mg–O bond lengths are 2.07 Å. There are two shorter (2.00 Å) and two longer (2.04 Å) Mg–F bond lengths. Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.30 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O and one F atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.64 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Li atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to one Li, one Zr, and one H atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one Zr atom. In the third F site, F is bonded in a distorted trigonal planar geometry to one Li and two equivalent Zr atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Li and one Zr 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: 1687156
• Report Number(s): mp-1223295
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-Li-Mg-O-Zr
Li2MgZr2H4(OF3)4
crystal structure