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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Intercalation And High-Pressure Effects On Structural Phase Transitions In Layered As x P 1-x Alloys

This project was aimed at understanding the role of composition, intercalation, and high pressure on the structural evolution of black phosphorous (BP) and layered arsenic phosphorous alloys, As y P 1-y . Under normal conditions, BP is the most stable phase of phosphorous, known as the α-phase, characterized by an orthorhombic honeycomb puckered crystal structure with the Cmca space group. On the other hand, the most stable phase of arsenic is its β-phase, known as gray arsenic (g-As), which has a rhombohedral buckled layered crystal structure with the R3m space group. In a wide range of compositions (y < 0.83), the arsenic phosphorous alloys form the α-phase, known as black arsenic phosphorous (b-As y P 1-y ) with a similar structure to BP. The project was aimed at the synthesis of BP and b-As y P 1-y with different compositions and at studying the structural evolution of these materials during intercalation with alkali metal (especially Li), and under high-pressure conditions. The main goals were to gain a better understanding of these processes and structural changes taking place under these conditions. In particular, the project was aimed at addressing whether such conditions could induce a structural transition between the α- and β-phases. For this, a series of systematic in-situ studies were conducted, including electrochemical lithium intercalation in an in-situ electrochemical cell, and high-pressure experiments in a diamond anvil cell (DAC). Overall, both types of experiments have shown that above a certain composition-dependent threshold level of intercalation or high pressure, the system undergoes phase segregation rather than phase transition. Specifically, the segregation of the excess arsenic was observed, and a single-phase system of b-As y P 1-y transformed into a two-phase system consisting of b-As y P 1-y and g-As, through the following process: 1∗(b-As y P 1-y ) → 1∗(b As y-δ P 1-y ) + δ∗(g-As). Also, the study showed that intercalation and high-pressure are two competing rather than synergistic processes causing at least a partial cancelation of these two factors

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5S7 by Materials Project

Y5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three YS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, edges with five equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Y–S bond distances ranging from 2.69–2.83 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with eight YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.95 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six equivalent YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.69 Å) and four longer (2.75 Å) Y–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Y atoms to form SY5 trigonal bipyramids that share corners with five equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY5 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three equivalent SY4 tetrahedra, corners with nine SY5 trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY5 trigonal bipyramids, edges with three equivalent SY4 tetrahedra, and edges with six SY5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca17(Y7S19)2 by Materials Project

Ca17(Y7S19)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.88 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–S bond distances ranging from 2.75–2.87 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–S bond distances ranging from 2.82–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–S bond distances ranging from 2.82–2.86 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–S bond distances ranging from 2.84–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.83–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.74–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.76–2.87 Å. In the ninth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with twelve CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.76–2.93 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.74–2.91 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.77–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.95 Å. There are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are five shorter (2.72 Å) and one longer (2.73 Å) Y–S bond lengths. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.74 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 octahedra that share corners with three YS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Y–S bond distances ranging from 2.43–3.15 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Y–S bond distances ranging from 2.61–3.12 Å. In the eighth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Y–S bond distances ranging from 2.58–2.92 Å. In the ninth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two YS6 octahedra, corners with four CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the tenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Y–S bond distances ranging from 2.79–2.84 Å. In the eleventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.82 Å) and four longer (2.83 Å) Y–S bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the thirteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with four YS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.77–2.81 Å. In the fourteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.82 Å) Y–S bond lengths. There are thirty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Y3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourteenth S2- site, S2- is bonded to one Ca2+ and four Y3+ atoms to form SCaY4 square pyramids that share corners with three SCa3Y3 octahedra, edges with five SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. In the sixteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa3Y3 octahedra, edges with ten SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form SCa2Y4 octahedra that share corners with three SCa3Y3 octahedra, corners with two equivalent SCaY4 square pyramids, edges with seven SCa3Y3 octahedra, and edges with three equivalent SCaY4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighteenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form a mixture of edge and corner-sharing SCa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the nineteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa2Y4 octahedra, a cornercorner with one SCaY4 square pyramid, and edges with twelve SCa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Y–S bond lengths. There are one shorter (2.43 Å) and three longer (2.44 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.90 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.96 Å. There are a spread of Y–O bond distances ranging from 2.42–2.52 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.94 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Cu3(GeSe7)3 by Materials Project

Y7Cu3(GeSe7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.35 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.39 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.34 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.38 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.85–3.36 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.44 Å. In the eleventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.29 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.33 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.38 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se+1.71- atoms. There are two shorter (2.33 Å) and one longer (2.37 Å) Cu–Se bond lengths. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.43 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. There are forty-two inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighth Se+1.71- site, Se+1.71- is bonded in an L-shaped geometry to one Y3+ and one Ge4+ atom. In the ninth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the tenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eleventh Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the twelfth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the thirteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fourteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fifteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixteenth Se+1.71- site, Se+1.71- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth Se+1.71- site, Se+1.71- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twentieth Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-first Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-second Se+1.71- site, Se+1.71- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twenty-third Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fourth Se+1.71- site, Se+1.71- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twenty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the twenty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the twenty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirtieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-third Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-fifth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-sixth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-seventh Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the thirty-eighth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Y3+ and one Cu1+ atom. In the thirty-ninth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the fortieth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom. In the forty-second Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to three Y3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Re5C6 by Materials Project

Y12Re5C6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Re and two equivalent C atoms. The Y–Re bond length is 3.00 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Y–C bond lengths. In the third Y site, Y is bonded in a distorted L-shaped geometry to four equivalent Re and two equivalent C atoms. All Y–Re bond lengths are 3.11 Å. Both Y–C bond lengths are 2.45 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to six Y and two equivalent Re atoms. Both Re–Re bond lengths are 2.46 Å. In the second Re site, Re is bonded in a trigonal planar geometry to three equivalent C atoms. All Re–C bond lengths are 1.93 Å. C is bonded to five Y and one Re atom to form a mixture of distorted edge and corner-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 9–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6O5F8 by Materials Project

Y6O5F8 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.25 Å) and two longer (2.34 Å) Y–O bond lengths. There are two shorter (2.32 Å) and two longer (2.66 Å) Y–F bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.33 Å) Y–O bond lengths. There are two shorter (2.31 Å) and two longer (2.66 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.52 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.38 Å. There are a spread of Y–F bond distances ranging from 2.28–2.54 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.27–2.38 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.45 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.49 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10Cd3Ru by Materials Project

Y10RuCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Y–Cd bond lengths are 3.12 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to one Ru and three equivalent Cd atoms. The Y–Ru bond length is 2.79 Å. There are one shorter (3.45 Å) and two longer (3.57 Å) Y–Cd bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to one Ru and two equivalent Cd atoms. The Y–Ru bond length is 3.47 Å. Both Y–Cd bond lengths are 3.17 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded in a 12-coordinate geometry to ten Y and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4US5O3 by Materials Project

UY4O3S5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) U–S bond lengths. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. In the second U4+ site, U4+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.93 Å. There are two shorter (2.19 Å) and one longer (2.20 Å) U–O bond lengths. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.78–2.97 Å. There are one shorter (2.41 Å) and one longer (2.71 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to six S2- and two O2- atoms. There are a spread of Y–S bond distances ranging from 2.81–2.99 Å. There are one shorter (2.39 Å) and one longer (2.70 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.67–2.87 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.65–2.88 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.94 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.98 Å. All Y–O bond lengths are 2.27 Å. In the seventh Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.91 Å) and two longer (3.03 Å) Y–S bond lengths. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Y–S bond distances ranging from 2.73–2.92 Å. There are two shorter (2.25 Å) and one longer (2.31 Å) Y–O bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and three Y3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 square pyramids that share corners with four OY3U tetrahedra, edges with four SY5 square pyramids, and an edgeedge with one OY3U tetrahedra. In the fourth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 square pyramids that share corners with four OY4 tetrahedra, edges with four SY5 square pyramids, and an edgeedge with one OY4 tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one U4+ and three Y3+ atoms. In the seventh S2- site, S2- is bonded to one U4+ and four Y3+ atoms to form distorted SY4U square pyramids that share corners with seven OY3U tetrahedra, edges with four SY4U square pyramids, and edges with three OY3U tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent U4+ and three Y3+ atoms to form distorted SY3U2 square pyramids that share corners with seven OY4 tetrahedra, edges with four SY4U square pyramids, and edges with three OY3U tetrahedra. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent U4+ and three Y3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form OY3U tetrahedra that share corners with four SY4U square pyramids, corners with four OY3U tetrahedra, an edgeedge with one SY5 square pyramid, and edges with two equivalent OY2U2 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four SY3U2 square pyramids, corners with four OY4 tetrahedra, an edgeedge with one SY5 square pyramid, and edges with two equivalent OY3U tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two Y3+ atoms to form distorted OY2U2 tetrahedra that share corners with five SY4U square pyramids, corners with two equivalent OY2U2 tetrahedra, and edges with four OY3U tetrahedra. In the fourth O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form OY3U tetrahedra that share corners with five SY4U square pyramids, corners with two equivalent OY3U tetrahedra, and edges with four OY4 tetrahedra. In the fifth O2- site, O2- is bonded to one U4+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with two equivalent SY4U square pyramids, corners with four OY3U tetrahedra, edges with three SY4U square pyramids, and edges with two equivalent OY2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent U4+ and two Y3+ atoms to form distorted OY2U2 tetrahedra that share corners with two equivalent SY3U2 square pyramids, corners with four OY3U tetrahedra, edges with three SY4U square pyramids, and edges with two equivalent OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(CoNi)5 by Materials Project

Y2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.87 Å) Y–Co bond lengths. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.16 Å. All Y–Ni bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Y, five Co, and four equivalent Ni atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.86 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Y, two equivalent Co, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form CoY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiY4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.44 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with ten NiY4Co5Ni3 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four Y, five Co, and three Ni atoms to form NiY4Co5Ni3 cuboctahedra that share corners with two equivalent CoY4Co4Ni4 cuboctahedra, corners with fourteen NiY4Co4Ni4 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight NiY4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga2 by Materials Project

Y3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.92–3.71 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to five Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.99–3.56 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.98–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Y atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Y atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Y and one Ga atom. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ni13C4 by Materials Project

Y4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.69–3.04 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Y–Ni bond distances ranging from 2.64–3.23 Å. All Y–C bond lengths are 2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Y and two equivalent C atoms. Both Ni–C bond lengths are 1.93 Å. In the second Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiY4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.42 Å) and four longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Y and two C atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Y, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.43 Å. The Ni–C bond length is 1.89 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Y and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Y, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiY4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdYFe14B by Materials Project

NdYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Y, sixteen Fe, and two equivalent B atoms. Both Nd–Y bond lengths are 3.75 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.23 Å. Both Nd–B bond lengths are 3.30 Å. Y is bonded in a 1-coordinate geometry to two equivalent Nd, one Y, sixteen Fe, and one B atom. The Y–Y bond length is 3.59 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.37 Å. The Y–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.52 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 Nd, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–B bond length is 2.09 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Y, and nine Fe atoms to form distorted FeNdY2Fe9 cuboctahedra that share corners with fourteen FeNdY2Fe9 cuboctahedra, edges with three FeNdYFe10 cuboctahedra, and faces with twelve FeNdY2Fe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.41 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Nd, one Y, and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNdYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeNd2Y2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Y, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7(O2F3)3 by Materials Project

Y7O6F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.30–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.38 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 Å. In the third Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.29–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.44 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.24–2.49 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. There are a spread of Y–F bond distances ranging from 2.30–2.86 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.35 Å. There are a spread of Y–F bond distances ranging from 2.30–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.49 Å. Both Mg–Y bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with five equivalent YY2Mg10 cuboctahedra, and faces with fifteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. Both Mg–Y bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Y bond lengths are 3.30 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Sc5Si6 by Materials Project

Y5Sc5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.27 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.91–3.00 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Y and six Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystallographic Study of Product Phases of Carbothermic Reduction and Nitridation of Hafnium Dioxide

Details of the carbothermic reduction/nitridation to synthesize hafnium nitride (HfN) and hafnium carbide (HfC) are scarce in the literature. Therefore, this current study was carried out to evaluate two pathways for synthesizing these two refractory materials: direct nitridation and carbothermic reduction/nitridation. Two mixtures of hafnium dioxide and carbon with C/HfO 2 molar ratios of 2.15 and 3.1 were nitridized directly using flowing nitrogen gas at elevated temperatures (1300–1700 °C). The 3.1 C/HfO 2 molar ratio mixture was also carbothermically reduced under flowing argon gas to synthesize HfC, which was converted into HfN by introducing a nitridation step under both N 2(g ) and N 2(g) -10% H 2(g) . X-ray diffraction results showed the formation of HfN at 1300 and 1400 °C and HfC 1–y N y at ≥1400 °C under direct nitridation of samples using a C/HfO 2 molar ratio of 2.15. These phase analysis data together with lower lattice strain and greater crystallite sizes of HfC 1–y N y that formed at higher temperatures suggested that the HfC 1–y N y phase is preferred over HfN at those temperatures. Carbothermic reduction of 3.1 C/HfO 2 molar ratio samples under an inert atmosphere produced single-phased HfC with no significant levels of dissolved oxygen. In conclusion, carbothermic reduction nitridation made two phases of different carbon levels (HfC 1–y N y and HfC 1–y 'N y ', where y' < y), while direct nitridation produced a single HfC 1–y N y phase under both N 2 and N 2 -10% H 2 cover gas environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗