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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbNdFe14B by Materials Project

NdTbFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.85 Å. Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.78 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form distorted FeTb2NdFe9 cuboctahedra that share corners with fourteen FeTb2NdFe9 cuboctahedra, edges with three FeTbNdFe10 cuboctahedra, and faces with twelve FeTb2NdFe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb, two equivalent Nd, and eight Fe atoms to form a mixture of corner and face-sharing FeTb2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tb and six Fe atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Evaluation of Brightness Temperature Sensitivity to Snowpack Physical Properties Using Coupled Snow Physics and Microwave Radiative Transfer Models

There are multiple existing microwave radiative transfer models (RTMs) to simulate the brightness temperature (Tb) of snowpacks. It is still challenging to have consistent Tb responses from RTMs due to individual physical formulations of the snowpack scattering process. This article examines three of the widely-used multi-layer RTMs: 1) the microwave emission model of layered snowpacks (MEMLS); 2) the dense media radiative transfer based on the quasi-crystalline approximation (QCA) of Mie scattering of densely packed sticky spheres (DMRTQMS); and 3) the Helsinki University of Technology (HUT) model. Interestingly, these models yield slightly different Tb responses when driven by the same physical snowpack properties. Tb variations, dependent on the choice of RTMs, are then evaluated to improve the understanding of model differences in microwave emission from a snowpack. We first perform a sensitivity study of the Tb predictions from the three RTMs as a function of snow grain sizes, densities, and depths. While Tb from all three RTMs decreases with increasing snow grain sizes, it is found that a scaling factor is required to have the same amount of Tb attenuation for small grain sizes within the Rayleigh scattering regime. For larger grain sizes, however, a scaling coefficient is not enough to match the model outputs due to the different scattering assumptions of the RTMs. For a single snow layer with increasing snow depths and densities, all three RTMs exhibit Tb attenuations arising from the increase in path lengths and optical depths. Further evaluations are conducted by feeding the three RTMs with the output of a snow physics model driven by in situ weather forcing in a coupled simulation. Outputs of this coupled model include snowpack physical properties and Tbs. By using snow stratigraphy observations, another set of Tb simulation is also conducted with RTMs driven by in situ snowpit observations. The snow physics outputs from the coupled case are compared against in situ snow stratigraphy observations.

Do Hyuk Kang↗
DOE OSTI2020

Materials Data on TbMg2 by Materials Project

Mg2Tb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Tb atoms to form a mixture of corner, edge, and face-sharing MgTb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Tb bond lengths are 3.56 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Tb atoms to form a mixture of corner, edge, and face-sharing MgTb6Mg6 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (3.52 Å) and four longer (3.54 Å) Mg–Tb bond lengths. Tb is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Tb atoms. There are one shorter (3.64 Å) and three longer (3.73 Å) Tb–Tb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Pt by Materials Project

PtTb2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing TbPt4 tetrahedra. There are one shorter (2.90 Å) and three longer (2.97 Å) Tb–Pt bond lengths. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.83 Å) and two longer (3.07 Å) Tb–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Sb3 by Materials Project

Tb5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Tb–Sb bond distances ranging from 3.08–3.41 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Tb–Sb bond lengths are 3.21 Å. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Ge3 by Materials Project

Tb5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Tb–Ge bond lengths are 3.09 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.95–3.48 Å. Ge is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Tl3 by Materials Project

Tb5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Tb–Tl bond lengths are 3.23 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Tb–Tl bond distances ranging from 3.18–3.67 Å. Tl is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbB2Ru3 by Materials Project

TbRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Tb, twelve equivalent Ru, and six equivalent B atoms. Both Tb–Tb bond lengths are 3.04 Å. All Tb–Ru bond lengths are 3.15 Å. All Tb–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10Ti6O27 by Materials Project

Tb10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.70 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.38 Å. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.43 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.65 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tb–O bond distances ranging from 2.23–2.59 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.22–2.49 Å. In the seventh Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Tb–O bond distances ranging from 2.20–2.41 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.15–2.39 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two TbO7 pentagonal bipyramids, and edges with two TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Ti–O bond distances ranging from 1.84–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.49 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb4 tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb4 tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2In16Pt7 by Materials Project

Tb2Pt7In16 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Pt and ten In atoms. All Tb–Pt bond lengths are 3.21 Å. There are a spread of Tb–In bond distances ranging from 3.32–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.78–2.90 Å. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.79 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are four shorter (2.77 Å) and four longer (2.80 Å) Pt–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a distorted trigonal non-coplanar geometry to three Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tb and four Pt atoms. In the third In site, In is bonded in a 4-coordinate geometry to one Tb and four Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to one Tb, three Pt, and two equivalent In atoms. Both In–In bond lengths are 3.26 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Pt, and five In atoms. The In–In bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni by Materials Project

Tb3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Tb3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted water-like geometry to two equivalent Ni atoms. There are one shorter (2.76 Å) and one longer (2.84 Å) Tb–Ni bond lengths. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.74 Å) and one longer (2.82 Å) Tb–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TbO3 by Materials Project

Na2TbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.06 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.93 Å. In the ninth 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 2.26–2.72 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. In the eleventh Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the twelfth 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 2.31–2.52 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.82 Å. In the sixteenth 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 2.21–2.67 Å. In the seventeenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.58 Å. There are eight inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.45 Å. In the second Tb4+ site, Tb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.81 Å. In the third Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.79 Å. In the fourth Tb4+ site, Tb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.57 Å. In the fifth Tb4+ site, Tb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.52 Å. In the sixth Tb4+ site, Tb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.72 Å. In the seventh Tb4+ site, Tb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.46 Å. In the eighth Tb4+ site, Tb4+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Tb4+ atom to form distorted ONa6Tb pentagonal bipyramids that share corners with two ONa3Tb3 octahedra, a cornercorner with one ONa6Tb pentagonal bipyramid, and edges with three ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Tb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Tb4+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Na1+ and three Tb4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Tb4+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Tb4+ atom. In the seventh O2- site, O2- is bonded in a 8-coordinate geometry to five Na1+, two Tb4+, and one O2- atom. The O–O bond length is 1.54 Å. In the eighth O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form distorted ONa3Tb3 octahedra that share edges with three ONa3Tb3 octahedra and an edgeedge with one ONa6Tb pentagonal bipyramid. In the ninth O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form distorted ONa3Tb3 octahedra that share a cornercorner with one ONa3Tb3 octahedra, a cornercorner with one ONa6Tb pentagonal bipyramid, edges with two ONa3Tb3 octahedra, and edges with two equivalent ONa6Tb pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and three Tb4+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, three Tb4+, and one O2- atom. The O–O bond length is 1.53 Å. In the twelfth O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form distorted ONa3Tb3 octahedra that share a cornercorner with one ONa6Tb pentagonal bipyramid, edges with three ONa3Tb3 octahedra, and an edgeedge with one ONa6Tb pentagonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Tb4+, and one O2- atom. In the fourteenth O2- site, O2- is bonded to six Na1+ and one Tb4+ atom to form distorted ONa6Tb pentagonal bipyramids that share corners with two ONa3Tb3 octahedra, corners with two ONa6Tb pentagonal bipyramids, and edges with three ONa3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and three Tb4+ atoms. In the sixteenth O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form distorted ONa3Tb3 octahedra that share a cornercorner with one ONa3Tb3 octahedra, a cornercorner with one ONa6Tb pentagonal bipyramid, edges with two ONa3Tb3 octahedra, and an edgeedge with one ONa6Tb pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the seventeenth O2- site, O2- is bonded in a 7-coordinate geometry to four Na1+ and three Tb4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+, three Tb4+, and one O2- atom. In the nineteenth O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form distorted ONa3Tb3 octahedra that share a cornercorner with one ONa3Tb3 octahedra, a cornercorner with one ONa6Tb pentagonal bipyramid, edges with three ONa3Tb3 octahedra, and an edgeedge with one ONa6Tb pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and three Tb4+ atoms. In the twenty-first O2- site, O2- is bonded to three Na1+ and three Tb4+ atoms to form a mixture of edge and corner-sharing ONa3Tb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Tb4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Tb4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Tb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2O7 by Materials Project

Tb2Ti2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.60 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.41 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.58 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.71 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.73 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.40 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Ti–O bond distances ranging from 1.78–2.31 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.44 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.46 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.23 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Tb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted corner-sharing OTb3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with four OTb3Ti tetrahedra and an edgeedge with one OTb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted corner-sharing OTb3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbB2Ir3 by Materials Project

TbIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Tb, twelve equivalent Ir, and six equivalent B atoms. Both Tb–Tb bond lengths are 3.16 Å. All Tb–Ir bond lengths are 3.16 Å. All Tb–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Pb3 by Materials Project

Tb5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.25 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Tb–Pb bond distances ranging from 3.12–3.63 Å. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al by Materials Project

Tb2Al is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Tb–Al bond distances ranging from 3.07–3.43 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Tb–Al bond distances ranging from 3.17–3.55 Å. Al is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ge5Ir3 by Materials Project

Tb2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.54 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Tb and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.66 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Pt by Materials Project

PtTb3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PtTb3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.83 Å) and one longer (2.92 Å) Tb–Pt bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Pt atoms. There are one shorter (2.86 Å) and one longer (2.92 Å) Tb–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to six Tb atoms.

36 MATERIALS SCIENCE↗