Materials Data on LiGd6B3O14 by Materials Project

Dataset · Thu Mar 20 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1276831· OSTI ID:1276831

LiGd6O5(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.63 Å. There are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.86 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.59 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.55 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Gd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Gd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Gd3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Gd3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ 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: 1276831
• Report Number(s): mp-581285
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Gd-Li-O
LiGd6B3O14
crystal structure