<i>Polynator</i>: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

Link, Lukas; Niewa, Rainer

doi:10.1107/s1600576723008476

Cited by 14 publications

(8 citation statements)

References 25 publications

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“…Ewald site energies were calculated with the EwaldSummation class of the Python Materials Genomics (pymatgen) library. , For charge distribution (CHARDI) and bond valence sum (BVS) calculations, we used CHARDI2015 (Build 21) and EXPO2014 (v1.22.11), respectively. − To improve the quality of the BVS results, we used optimized R 0 parameters, as we reported earlier ( R 0 (Si 4+ –N 3– ) = 1.731 and R 0 (P 5+ –N 3– ) = 1.712) . Volumes and distances were calculated with Polynator v1.3 and VESTA v3.5.8. , All values were compared to literature values by calculating method-related and total mean deviations. For a full list of reference compounds, refer to our previous work…”

Section: Methodsmentioning

confidence: 99%

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(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

Dialer,

Pointner,

Strobel

et al. 2023

Inorg. Chem.

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In this work, we present the synthesis, characterization, and optical properties of Sr 5 Si 7 P 2 N 16 :Eu 2+ , the first tetrahedral (Si,P)−N network in which Si occupies more than 50% of the tetrahedra. While past studies have shown progress with anionic (Si,P)−N networks, the potential of silicon-rich compounds remains untapped. The synthesized compound Sr 5 Si 7 P 2 N 16 exhibits a unique mixture of substitutional order and positional disorder within its network. The analytical challenges posed by the similarities between Si 4+ and P 5+ , along with the network's disorder, were overcome by combining single-crystal X-ray diffraction and scanning transmission electron microscopy EDX mapping. Low-cost crystallographic calculations provided additional insights into the identification of tetrahedral occupations in mixed networks. Luminescence investigations on Sr 5 Si 7 P 2 N 16 :Eu 2+ revealed yellow emission, adding to the known blue, green, and orange emission maxima of Sr−(Si,P)−N networks, highlighting the variability of such compounds.

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Section: Methodsmentioning

confidence: 99%

“…1 Volumes and distances were calculated with Polynator v1.3 and VESTA v3.5.8. 41,42 All values were compared to literature values by calculating method-related and total mean deviations. For a full list of reference compounds, refer to our previous work.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

Dialer,

Pointner,

Strobel

et al. 2023

Inorg. Chem.

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“…This is not surprising, given the P 2 1 2 1 2 1 space group. The Sr 2+ environment can be described as a distorted monocapped tetragonal antiprism corresponding to the Johnson body #10 (Figure c). , Here, Sr 2+ is coordinated by nine N 3– ligands with an effective coordination number (ECoN) of 7.1 and a mean interatomic Sr–N distance of 2.85 Å. A more detailed classification of this structure with regard to its LaSi 3 N 5 analogues is given below.…”

Section: Resultsmentioning

confidence: 99%

“…(b) Polyhedral description of the (Si,P)−N tetrahedra and illustration of the structural motifs A and B. (c) Depiction of the real and idealized Sr 2+ environment as given by the program Polynator by Link et al36…”

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confidence: 99%

Super-Tunable LaSi₃N₅ Structure Type: Insights into the Structure and Luminescence of SrSi₂PN₅:Eu²⁺

Dialer,

Pritzl,

Wandelt

et al. 2024

Chem. Mater.

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In this study, the structural and luminescence properties of SrSi2PN5:Eu2+ and its analogues within the LaSi3N5 structure type are investigated by using a variety of analytical techniques, including X-ray diffraction (XRD), 31P solid-state NMR, and powder neutron diffraction. We are exploring the challenges of chemical similarity and low X-ray contrast between the key elements to extend our analytical capabilities by powder neutron diffraction (PND) for (Si,P)–N networks. In principle, PND shows greater differences in scattering contrasts for O/N and Si/P, although it does not surpass standard powder XRD in elemental discrimination of Si/P within the network. The Eu2+ doping of SrSi2PN5 demonstrates the potential for tunable optical applications within the group of LaSi3N5 analogous materials. Our results contribute to the understanding of the structural diversity and luminescence mechanisms of nitridosilicate phosphates and emphasize the importance of a comprehensive analytical approach in materials science, with implications for the future development of optoelectronic devices.

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“…[7,8] In this work, we calculated (Si, P)À (O, N) bond lengths, (Si, P)(O, N) 4 tetrahedral volumes, as well as electrostatic potential energies (Ewald Summation), charge distributions (CHARDI), and bond valence sums (BVS) of Si 4 + and P 5 + . [23][24][25][26][27][28] On the one hand, we use the distributions of bond lengths and volumes in a compound to distinguish between N and O. If the distributions show a discrete clustering with a clear gap, it can be assumed in most cases that there are distinct O sites.…”

Section: Low-cost Crystallographic Calculationsmentioning

confidence: 99%

The Fundamental Disorder Unit in (Si, P)−(O, N) Networks

Dialer,

Witthaut,

Bräuniger

et al. 2024

Angew Chem Int Ed

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We present the synthesis and characterization of oxonitridosilicate phosphates Sr3SiP3O2N7, Sr5Si2P4ON12, and Sr16Si9P9O7N33 as the first of their kind. These compounds were synthesized under high‐temperature (1400 °C) and high‐pressure (3 GPa) conditions. A unique structural feature is their common fundamental building unit, a vierer single chain of (Si, P)(O, N)4 tetrahedra. All tetrahedra comprise substitutional disorder which is why we refer to it as the fundamental disorder unit (FDU). We classified four different FDU motifs, revealing systematic bonding patterns. Including literature known Sr5Si2P6N16, three of the four patterns were found in the presented compounds. Single‐crystal X‐ray diffraction (SCXRD), elemental analyses, and 31P nuclear magnetic resonance (NMR) spectroscopy were utilized for structural analysis. Additionally, low‐cost crystallographic calculations (LCC) provided insights into the structure of Sr16Si9P9O7N33 where NMR data were unavailable due to the lack of bulk samples. The optical properties of these compounds, when doped with Eu2+, were investigated using photoluminescence excitation (PLE), photoluminescence (PL) measurements, and density functional theory (DFT) calculations. Factors influencing the emission properties, including thermal quenching mechanisms, were discussed. This research reveals the new class of oxonitridosilicate phosphates with unique systematic structural features that offer potential for theoretical studies of luminescence and band gap tuning in insulators.

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Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

Cited by 14 publications

References 25 publications

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

Super-Tunable LaSi₃N₅ Structure Type: Insights into the Structure and Luminescence of SrSi₂PN₅:Eu²⁺

The Fundamental Disorder Unit in (Si, P)−(O, N) Networks

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Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

Cited by 14 publications

References 25 publications

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr5Si7P2N16:Eu2+

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr5Si7P2N16:Eu2+

Super-Tunable LaSi3N5 Structure Type: Insights into the Structure and Luminescence of SrSi2PN5:Eu2+

The Fundamental Disorder Unit in (Si, P)−(O, N) Networks

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(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

(Dis)Order and Luminescence in Silicon-Rich (Si,P)–N Network Sr₅Si₇P₂N₁₆:Eu²⁺

Super-Tunable LaSi₃N₅ Structure Type: Insights into the Structure and Luminescence of SrSi₂PN₅:Eu²⁺