title: Synthesis, crystal structure, and optical properties of LiGd5P2O13, a layered lithium gadolinium phosphate containing one-dimensional Li chains.
abstract: A lithium gadolinium phosphate crystal, LiGd5P2O13, has been synthesized by a high temperature solution reaction and solved by single-crystal X-ray diffraction data. The structure is monoclinic, space group C2/m, with unit cell parameters a = 18.645(3), b = 5.6257(5), c = 12.014(2) A, beta = 117.55(6)degrees, V = 1117.3(3) A3, and Z = 4. LiGd5P2O13 presents a new structural type and is built up from [Gd5P2O13]- layers and one-dimensional Li chains with an unusual Li-Li distance. The optical properties were investigated in terms of the absorption and emission spectra. Additionally, the calculations of band structure, density of states, dielectric constants, and refractive indexes were performed with the density functional threory method. The obtained results tend to support the experimental data.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fujian 350002, People's Republic of China.
authors.forename: Jing
authors.initials: J
authors.lastname: Zhu
authors.forename: Wen-Dan
authors.initials: WD
authors.lastname: Cheng
authors.forename: Dong-Sheng
authors.initials: DS
authors.lastname: Wu
authors.forename: Hao
authors.initials: H
authors.lastname: Zhang
authors.forename: Ya-Jing
authors.initials: YJ
authors.lastname: Gong
authors.forename: Hua-Nan
authors.initials: HN
authors.lastname: Tong
authors.forename: Dan
authors.initials: D
authors.lastname: Zhao