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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on NbS3 by Materials Project

NbS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.69 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.47–2.66 Å. There are six inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the second S+1.67- site, S+1.67- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the third S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the sixth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbS3 by Materials Project

NbS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.61 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.49–2.85 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.11 Å. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synergy in Materials: Leveraging Phosphosilicate Waste Forms for Electrochemical Salt Waste

Here, waste forms containing glassy and crystalline phosphate and silicate phases were produced to immobilize salt waste simulants from pyroprocessing and characterized by using Raman spectroscopy, Mössbauer spectroscopy, X-ray diffraction, scanning electron microscopy, heat capacity, and chemical durability measurements. In this work, a phosphosilicate waste form is presented to leverage the benefits of both borosilicate glasses and iron phosphate glasses. To improve waste loading, prior to immobilization, salt simulants were successfully dechlorinated using ammonium dihydrogen phosphate, mixed with a borosilicate frit (5–30 wt %) and Fe 2 O 3 , and vitrified. Additions of 2.5–15 wt % borosilicate glass (NBS3) improved normalized release rates for Cs relative to iron-phosphates without NBS3, resulting in chemical durabilities similar to high-level waste borosilicate glass reference materials. The release rates of the alkalis (i.e., Li, Na, K, Cs) were the lowest with the addition of 5 wt % NBS3. Although Sr was not specifically targeted in this study, evidence exists that it preferentially partitioned with Si to form an amorphous droplet phase within the iron phosphate glass matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Nb11S12 by Materials Project

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.

36 MATERIALS SCIENCE↗