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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Nd(BO3)2 by Materials Project

Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Nd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd by Materials Project

Na3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. Both Na–Na bond lengths are 3.59 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. Nd is bonded to twelve Na atoms to form NdNa12 cuboctahedra that share corners with six equivalent NdNa12 cuboctahedra, corners with twelve NaNa8Nd4 cuboctahedra, edges with eighteen NaNa8Nd4 cuboctahedra, faces with eight equivalent NdNa12 cuboctahedra, and faces with twelve NaNa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd(AsO4)2 by Materials Project

Na3Nd(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.16 Å) and six longer (2.96 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Nd–O bond lengths are 2.32 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.67 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd(PO4)2 by Materials Project

Na3Nd(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.07 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.87 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.86 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd(AsO4)2 by Materials Project

Na3Nd(AsO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.92 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.66 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–39°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Nd3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Nd3+, and one As5+ atom to form distorted corner-sharing ONa2NdAs tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nd3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nd3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct Feed High-Level Waste APPS Model Glass Testing (DFHLW APPS) Matrix

This report summarizes the data collected during the batching and melting of the Direct Feed High-Level Waste APPS Model Glass Matrix (DFHLW APPS) to serve as a quality-assured validation of the Aspen Process Performance Simulation (APPS) formulation method. Of 15 glasses tested, 12 satisfied all target property constraints. Two glasses, APPS-05 and -06, formed nepheline on canister centerline cooling heat-treatment and failed the Product Consistency Test response limits. Glass APPS-07-2 formed unacceptably high concentrations of crystals (primarily Na3Nd(PO4)2) when heat treated at 950 °C. All other glasses were found to be satisfactory. The measured property values were compared to predicted values from a set of current models. In many cases the current models were found to be inadequate for design of DFHLW glasses. These models are being adjusted to correct for mispredictions. Other models, e.g., density, toxicity characteristic leaching procedure, and sulfur solubility, are adequate for formulation of DFHLW glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗