Data sets for "Titanium phosphate glasses: Beyond tetrahedral network structures"

1590 128 19511 4 79154 document 19511 Fig7_Dofr_ND_no_Ti-Ti_v4.agr text/plain 99ce9ccddd1b8d29191168eec7ef0e12 MD5 1635295 2025-09-07 09:42:12 https://researchdata.bath.ac.uk/1590/18/Fig7_Dofr_ND_no_Ti-Ti_v4.agr 1590 18 2 text/plain other Figure 7 shows the fitted D'_N(r) functions for the (TiO2)_x(P2O5)_{1-x} glasses. en public cc_by

Fig7_Dofr_ND_no_Ti-Ti_v4.agr

data 19512 4 79156 document 19512 Fig8_Dofr_XRD_no_Ti-Ti_v3.agr text/plain 667ba52851bbc2675b0ce906ae46e1cb MD5 552425 2025-09-07 09:42:51 https://researchdata.bath.ac.uk/1590/19/Fig8_Dofr_XRD_no_Ti-Ti_v3.agr 1590 19 3 text/plain other Figure 8 shows the fitted D'_X(r) functions for the (TiO2)_x(P2O5)_{1-x} glasses. en public cc_by

Fig8_Dofr_XRD_no_Ti-Ti_v3.agr

data 19513 4 79158 document 19513 Fig9_model_vs_expt_and_DFT_PO_TiO_v7.agr text/plain 0c730ba6eec6982747183e305d03f586 MD5 90229 2025-09-07 09:43:27 https://researchdata.bath.ac.uk/1590/20/Fig9_model_vs_expt_and_DFT_PO_TiO_v7.agr 1590 20 4 text/plain other Figure 9 shows the Ti-O and P-O structural motifs found for the (TiO2)_x(P2O5)_{1-x} glasses. en public cc_by

Fig9_model_vs_expt_and_DFT_PO_TiO_v7.agr

data 19514 4 79160 document 19514 Fig10_Raman_v4.agr text/plain cdb8939acf2f392e29a49f4b78eeb276 MD5 334034 2025-09-07 09:43:59 https://researchdata.bath.ac.uk/1590/21/Fig10_Raman_v4.agr 1590 21 5 text/plain other Figure 10 shows the unpolarized Raman spectra for the (TiO2)_x(P2O5)_{1-x} glasses normalized to give a constant peak area. en public cc_by

Fig10_Raman_v4.agr

data 19515 4 79162 document 19515 Fig11_gofr_AIMD_v4.agr text/plain ad2b2209590d08fcce16a98da86487a2 MD5 77591 2025-09-07 09:45:02 https://researchdata.bath.ac.uk/1590/22/Fig11_gofr_AIMD_v4.agr 1590 22 6 text/plain other Figure 11 shows the partial pair-distribution functions g_{ab}(r) obtained from the AIMD simulations. en public cc_by

Fig11_gofr_AIMD_v4.agr

data 19517 4 79166 document 19517 FigS4_31P_NMR_wideline_v3.agr text/plain 69e1c882550c31adb25519f10faf6312 MD5 290679 2025-09-07 09:46:51 https://researchdata.bath.ac.uk/1590/24/FigS4_31P_NMR_wideline_v3.agr 1590 24 8 text/plain other Figure S4 shows the ^{31}P static NMR spectra measured at 11.7 T for the (TiO2)_x(P2O5)_{1-x} glasses. en public cc_by

FigS4_31P_NMR_wideline_v3.agr

data 19518 4 79168 document 19518 FigS5_31P_MAS_NMR_v6.agr text/plain 26683299ac13ed7fe933215d3ed7393a MD5 3196676 2025-09-07 09:47:25 https://researchdata.bath.ac.uk/1590/25/FigS5_31P_MAS_NMR_v6.agr 1590 25 9 text/plain other Figure S5 shows the ^{31}P MAS NMR spectra measured at 11.7 T for the (TiO2)_x(P2O5)_{1-x} glasses. en public cc_by

FigS5_31P_MAS_NMR_v6.agr

data 19656 5 80017 document 19656 Fig5_Sofq_v6.agr text/plain e80d0062e6aad41130e82793e2c253d6 MD5 4764400 2025-11-09 14:46:02 https://researchdata.bath.ac.uk/1590/27/Fig5_Sofq_v6.agr 1590 27 1 text/plain other Figure 5 shows the neutron and x-ray total structure factors for the (TiO2)_x(P2O5)_{1-x} glasses from both experiment and the ab initio molecular dynamics simulations. en public cc_by

Fig5_Sofq_v6.agr

data 19657 4 80020 document 19657 Fig13_model_vs_expt_and_DFT_no_P2_v2.agr text/plain b32288495da352a7c9ed06707709a2ce MD5 91557 2025-11-09 14:49:48 https://researchdata.bath.ac.uk/1590/28/Fig13_model_vs_expt_and_DFT_no_P2_v2.agr 1590 28 7 text/plain other Figure 13 shows the the oxygen atom speciation, as expressed by the fractions f_{O(II)}, f_{O(III)}, f_{PO(II)P}, f_{PO(II)Ti}, f_{TiO(II)Ti}, f_{PO(III)2Ti} and f_{TiO(III)2Ti}, found from (a) the analytical model and (b) the AIMD simulations. en public cc_by

Fig13_model_vs_expt_and_DFT_no_P2_v2.agr

data 19658 3 80023 document 19658 FigS6_partial_Sofq_0p75_v1.agr text/plain 113d9fd770fdc1363e8494785beeeb21 MD5 48344 2025-11-09 14:52:03 https://researchdata.bath.ac.uk/1590/29/FigS6_partial_Sofq_0p75_v1.agr 1590 29 10 text/plain other Figure S6 compares the simulated neutron and x-ray structure factors for the x = 0.750 glass and their contributions from the weighted partial structure factors. en public cc_by

FigS6_partial_Sofq_0p75_v1.agr

data 19661 2 80085 document 19661 FigS7_Dofr_ND_expt_vs_AIMD_v2.agr text/plain 4616dac3cd87c1db4d80f22f79efa9a2 MD5 216407 2025-11-10 17:29:39 https://researchdata.bath.ac.uk/1590/31/FigS7_Dofr_ND_expt_vs_AIMD_v2.agr 1590 31 31 text/plain other Figure S7 compares the measured and simulated D'_N(r) functions for the x = 0.750 glass. The simulated D_N(r) function is also shown. en public cc_by

FigS7_Dofr_ND_expt_vs_AIMD_v2.agr

data archive 479 disk0/00/00/15/90 2025-12-10 11:38:58 2026-01-15 09:06:29 2025-12-10 11:38:58 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath TRUE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE Data sets for "Titanium phosphate glasses: Beyond tetrahedral network structures" BS0050 CM0040 EM0040 EM0050 GE0030 dept_physics Glass structure, Neutron diffraction, X-ray diffraction, 31P solid-state NMR, Raman spectroscopy, ab initio molecular dynamics, Models for glass networks, Pair-distribution functions The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots. Data sets used to prepare Figures 5, 7-11, 13 and S4-S7 in the Journal of Chemical Physics article entitled "Titanium phosphate glasses: Beyond tetrahedral network structures." The data sets describe the structure of glasses in the TiO2-P2O5 system as (i) measured using neutron and high-energy x-ray diffraction, Raman scattering and 31P solid-state nuclear magnetic resonance spectroscopy and (ii) simulated using ab initio molecular dynamics (AIMD). They also give the predictions of an analytical model for the glass structure and a comparison of these predictions with the results obtained from the diffraction and AIMD results. 2025-12-10 University of Bath public RightsHolder University of Bath Horizon Europe Marie Skłodowska-Curie Actions https://doi.org/10.13039/100018694 847439 InnovaXN – Doctoral programme for innovators with X-rays and neutrons Corning https://doi.org/10.13039/100008280 CM00003814 InnovaXN – Doctoral programme for innovators with X-rays and neutrons São Paulo Research Foundation (FAPESP) https://doi.org/10.13039/501100001807 2022/14232-0 Bath–FAPESP São Paulo Researchers in International Collaboration (SPRINT) Award São Paulo Research Foundation (FAPESP) https://doi.org/10.13039/501100001807 2013/07793-6 Center for Research, Teaching, and Innovation in Glass São Paulo Research Foundation (FAPESP) https://doi.org/10.13039/501100001807 2022/01937-5 Doctoral research fellowship National Council for Scientific and Technological Development (CNPq) https://doi.org/10.13039/501100003593 310870/2020-8 Research productivity grant cent_nan The data sets were collected using the methods described in the published paper. The data sets were analysed using the methods described in the published paper. The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within a QtGrace file can be identified by clicking on that curve. 2024-02-21 2025-08-07 en 1 10.15125/BATH-01590 https://doi.org/10.1063/5.0301521 pub open