Synthesis and Characterization of the High-Pressure Nickel Borate γ-NiB4O7

被引：24

作者：

Schmitt, Martin K. ^{[1
]}

Janka, Oliver ^{[2
]}

Niehaus, Oliver ^{[2
]}

Dresselhaus, Thomas ^{[3
,4
]}

Poettgen, Rainer ^{[2
]}

Pielnhofer, Florian ^{[5
]}

Weihrich, Richard ^{[6
]}

Krzhizhanovskaya, Maria ^{[7
]}

Filatov, Stanislav ^{[7
]}

Bubnova, Rimma ^{[7
,8
]}

Bayarjargal, Lkhamsuren ^{[9
]}

Winlder, Bjoern ^{[9
]}

Glaum, Robert ^{[10
]}

Huppertz, Hubert ^{[1
]}

机构：

[1] Univ Innsbruck, Inst Allgemeine Anorgan & Theoret Chem, Innrain 80-82, A-6020 Innsbruck, Austria

[2] Univ Munster, Inst Anorgan & Analyt Chem, D-48149 Munster, Germany

[3] Univ Munster, Organ Chem Inst, D-48149 Munster, Germany

[4] Univ Munster, Ctr Multiscale Theory & Computat, D-48149 Munster, Germany

[5] Univ Regensburg, Inst Anorgan Chem, Univ Str 31, D-93040 Regensburg, Germany

[6] Univ Augsburg, Inst Mat Resource Management, Univ Str 1, D-86135 Augsburg, Germany

[7] St Petersburg State Univ, Dept Crystallog, Univ Embankment 7-9, St Petersburg 199034, Russia

[8] Russian Acad Sci, Grebenshchkov Inst Silicate Chem, Makarov Embankment 2, St Petersburg 199034, Russia

[9] Goethe Univ Frankfurt, Inst Geowissensch, Altenhoferallee 1, D-60438 Frankfurt, Germany

[10] Univ Bonn, Inst Anorgan Chem, Gerhard Domagk Str 1, D-53121 Bonn, Germany

来源：

INORGANIC CHEMISTRY | 2017年 / 56卷 / 07期

关键词：

GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC POPULATION ANALYSIS; BOND-VALENCE PARAMETERS; SHARING BO4 TETRAHEDRA; CRYSTAL-STRUCTURE; ABSOLUTE-STRUCTURE; THERMAL-EXPANSION; BETA-MB4O7; M; AB-INITIO; DIBORATE;

D O I：

10.1021/acs.inorgchem.7b00243

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

gamma-NiB4O7 was synthesized in a high-pressure/high-temperature experiment at 5 GPa and 900 degrees C. The, single-crystal structure analysis yielded the following, results: space group P6(5)22 (No. 179), a = 425.6(2), c = 3490.5(2) pm, V = 0.545(2). nm(3), Z = 6, and Flack parameter x = -0.010(5). Second harmonic generation Measurements confirmed the acentric crystal structure. Furthermore, gamma-NiB4O7 was characterized via vibrational as well as single-crystal electronic absorption spectroscopy, magnetic measurements, high-temperature diffraction, differential scanning calorimetry, and thermogravimetry. Density functional theory-based calculations were performed to facilitate band assignments to vibrational modes and to evaluate the elastic properties and phase stability of gamma-NiB4O7.

引用

页码：4217 / 4228

页数：12

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