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DOE OSTI2020

Materials Data on K2Sc2P2WO12 by Materials Project

K2Sc2WP2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.90 Å) and two longer (2.98 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.24 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.31 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.31 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.24 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.12 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There is three shorter (1.80 Å) and one longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2Ru2Rh3 by Materials Project

Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Ru bond lengths. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are a spread of Sc–B bond distances ranging from 2.63–2.93 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.16 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sc by Materials Project

Mg2Sc is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg9Sc3 cuboctahedra, edges with nine MgMg8Sc4 cuboctahedra, edges with nine equivalent ScMg7Sc5 cuboctahedra, faces with six equivalent ScMg7Sc5 cuboctahedra, and faces with fourteen MgMg8Sc4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Mg–Sc bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with seven equivalent ScMg7Sc5 cuboctahedra, edges with eleven MgMg9Sc3 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.19 Å) and two longer (3.22 Å) Mg–Sc bond lengths. Sc is bonded to seven Mg and five equivalent Sc atoms to form ScMg7Sc5 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with two equivalent ScMg7Sc5 cuboctahedra, edges with sixteen MgMg8Sc4 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are three shorter (3.23 Å) and two longer (3.24 Å) Sc–Sc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Mn3Si by Materials Project

Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.98 Å) and three longer (3.04 Å) Sc–Sc bond lengths. There are six shorter (2.88 Å) and three longer (2.90 Å) Sc–Mn bond lengths. All Sc–Si bond lengths are 2.89 Å. Mn is bonded to six equivalent Sc, four equivalent Mn, and two equivalent Si atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent SiSc6Mn6 cuboctahedra, corners with fourteen equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent MnSc6Mn4Si2 cuboctahedra, faces with six equivalent SiSc6Mn6 cuboctahedra, and faces with twelve equivalent MnSc6Mn4Si2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.51 Å. Si is bonded to six equivalent Sc and six equivalent Mn atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent SiSc6Mn6 cuboctahedra, faces with two equivalent SiSc6Mn6 cuboctahedra, and faces with eighteen equivalent MnSc6Mn4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sc2Mo(PO6)2 by Materials Project

K2Sc2Mo(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.31 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.48 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.23 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.17 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.11 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Mo–O bond distances ranging from 1.77–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mo–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2AlCo3 by Materials Project

Sc2Co3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Sc, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.90 Å) and three longer (3.08 Å) Sc–Sc bond lengths. There are three shorter (2.77 Å) and six longer (2.93 Å) Sc–Co bond lengths. All Sc–Al bond lengths are 2.98 Å. Co is bonded to six equivalent Sc, four equivalent Co, and two equivalent Al atoms to form distorted CoSc6Al2Co4 cuboctahedra that share corners with four equivalent AlSc6Co6 cuboctahedra, corners with fourteen equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent CoSc6Al2Co4 cuboctahedra, faces with six equivalent AlSc6Co6 cuboctahedra, and faces with twelve equivalent CoSc6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å. Both Co–Al bond lengths are 2.40 Å. Al is bonded to six equivalent Sc and six equivalent Co atoms to form distorted AlSc6Co6 cuboctahedra that share corners with six equivalent AlSc6Co6 cuboctahedra, corners with twelve equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent AlSc6Co6 cuboctahedra, and faces with eighteen equivalent CoSc6Al2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Pd by Materials Project

Sc2Pd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Sc–Pd bond lengths are 2.76 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.85 Å. Pd is bonded in a 9-coordinate geometry to six Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNb2B2Ru5 by Materials Project

ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ir by Materials Project

Sc2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Sc–Ir bond lengths are 2.73 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.80 Å) and two longer (3.15 Å) Sc–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sc by Materials Project

Mg2Sc is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with seven equivalent ScMg8Sc4 cuboctahedra, edges with eleven MgMg6Sc6 cuboctahedra, faces with six equivalent ScMg8Sc4 cuboctahedra, and faces with fourteen MgMg6Sc6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. There are four shorter (3.19 Å) and two longer (3.21 Å) Mg–Sc bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg6Sc6 cuboctahedra, edges with seven MgMg10Sc2 cuboctahedra, edges with eleven equivalent ScMg8Sc4 cuboctahedra, faces with four equivalent ScMg8Sc4 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.21 Å. Sc is bonded to eight Mg and four equivalent Sc atoms to form ScMg8Sc4 cuboctahedra that share corners with six equivalent ScMg8Sc4 cuboctahedra, corners with twelve MgMg6Sc6 cuboctahedra, edges with eighteen MgMg6Sc6 cuboctahedra, faces with ten MgMg6Sc6 cuboctahedra, and faces with ten equivalent ScMg8Sc4 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.26 Å) Sc–Sc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScB2Ir3 by Materials Project

ScIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to two equivalent Sc, twelve equivalent Ir, and six equivalent B atoms. Both Sc–Sc bond lengths are 3.06 Å. All Sc–Ir bond lengths are 3.13 Å. All Sc–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2InAu2 by Materials Project

Sc2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (2.82 Å) and four longer (2.92 Å) Sc–Au bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (2.81 Å) and four longer (2.89 Å) Sc–Au bond lengths. Au is bonded in a 8-coordinate geometry to six Sc and two equivalent In atoms. Both Au–In bond lengths are 3.04 Å. In is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3P by Materials Project

Sc3P is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.69 Å) and one longer (2.85 Å) Sc–P bond lengths. In the second Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Sc–P bond lengths. P is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Formulation and calibration of two-dimensional constitutive models for composite structures based on panel tests

Steel Plate Concrete (SC) composite members have been widely adopted because of its cost-efficiency and enhanced structural behavior. While researchers have attempted to study its in-plane shear behavior in the past twenty years, very limited number of large-scale pure shear tests were performed due to the challenge of experimental set-up and the availability of facilities. In this paper, a series of uniaxial loading tests and two full-scale pure shear panel tests of SC members were reported, on which the “mechanics-based Membrane Model of SC elements (MM-SC)” is developed. The MM-SC model is based on the fixed-angle crack formulation and the smeared-crack formulation, in which the experimental-based uniaxial constitutive models are implemented, considering the local buckling of faceplate, the tension stiffening of steel plate, the strength degradation of cracked concrete and the confinement effect of concrete. The proposed MM-SC model is subsequently incorporated into the object-oriented software OpenSEES. Finally, the simulation results of proposed model well predict the SC test observations in terms of critical branch points and structural behaviors, including initial stiffness, cracking strength, post-crack stiffness, yield strength, maximum strength, and failure modes.

42 ENGINEERING↗
DOE OSTI2024

Minimizing grid energy consumption in wastewater treatment plants: Towards green energy solutions, water sustainability, and cleaner environment

Wastewater treatment plants (WWTPs) consume significant amount of energy to sustain their operation. From this point, the current study aims to enhance the capacity of these facilities to meet their energy needs by integrating renewable energy sources. The study focused on the investigation of two primary solar energy systems in As Samra WWTP in Jordan. The first system combines parabolic trough collectors (PTCs) with thermal energy storage (TES). This system primarily serves to fulfill the thermal energy demands of the plant by reducing the demands from boiler units, which allows more biogas for electricity generation. The second system is a photovoltaic (PV) system with Lithium-Ion batteries, which directly produces electricity that will be used to cover part of the electrical energy demands of plant. To assess the optimal configuration, two distinct scenarios have been formulated and compared to the current case scenario (SC#1). The first scenario focuses on maximizing the net present value (NPV) and minimizing the levelized cost of electricity (LCOE). The second scenario is centred on minimizing the levelized cost of heat (LCOH). The findings indicate that both scenarios succeeded in reducing the reliance on the grid to a value that reach 1 %. Moreover, they both reduced biogas percentage in energy production from 88 % to approximately 65 % through the integration of the PV system. In terms of thermal demand, SC#2 reduced the reliance on biogas boiler units from 100 % to 25 %, while SC#3 achieved an even more impressive reduction to just 8 %. The best LCOE value was attained in SC#2, at 0.0895 USD/kWh, with an NPV of 10.54 million USD. Conversely, SC# 3 yielded an LCOH value of 0.0432 USD/kWh th compared to 0.0534 USD/kWh th USD for SC#2. In conclusion, despite their relatively high capital and operating costs, SC#2 and SC#3 managed to substantially decrease the annual electricity expenditure from approximately 2 million USD to 86,000 USD and 0 USD, respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

High-magnetic-field phases in U 1-x Th x Te 2

At temperatures T much lower than its superconducting critical temperature T c = 2.1 K, the heavy fermion superconductor UTe 2 has a unique phase diagram of magnetic field H vs. φ and θ, angles H is tilted from the b-axis toward the a- and c-axes, respectively, of its orthorhombic unit cell. The phase diagram contains three distinct superconducting phases: SC1 in which φ and θ extend from 0 to 90° and H ≤ ~15 T; SC 2 for φ ≤ ~7°, θ ≤ ~4° and ~15 T ≤ H ≤ H m = ~35 T, the onset of the magnetic field polarized (FP) phase, and SC FP which resides entirely within the FP phase in a pocket of superconductivity extending from θ ≈ 20° to 40° and from ~40 T to above 60 T. We studied the evolution of the H vs. θ phase diagram for Th concentrations 0.005 ≤ x ≤ 0.047 in the U 1-x Th x Te 2 system at ~0.6 K. Within this range of x values, SC 1 extends over 0 ≤ θ ≤ 90° and H ≤ ~10 T for x = 0.047, while SC 2 is suppressed. The SC FP and FP phases are unaffected to x = 0.02 but are completely suppressed in the region x = 0.025 to 0.047 where the residual resistance ratio RRR ~3 indicates a significant amount of disorder. In conclusion, these results complement recent studies of nonsuperconducting disordered UTe 2 single crystals in which the SC 1 and SC 2 phases are absent, but the FP and so-called “orphan” SC FP phases are retained.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hierarchy among the crystal lattice, charge density wave, and superconducting orders in transition metal dichalcogenides

Using high-energy x-ray scattering and large-scale three-dimensional (3D) structure modeling, in this study we investigate the relationship between the crystal lattice, charge density wave (CDW), and superconducting (SC) orders in transition metal dichalcogenides (TMDs). In particular, we systematically substitute Te for Se in Ta-Se-Te solid solutions, determine changes in their crystal lattice, and relate them to changes in the CDW transition temperature, $T_{CDW}$, and SC critical temperature, $T_c$ . We find that strong lattice distortions such as buckling of Ta layers are detrimental to the CDW and SC orders. The presence of a perfect lattice order in two dimensions is a prerequisite to the emergence of CDWs but insufficient to achieve a SC ordered state. For the SC order to emerge, the Ta sublattice should also appear periodic in 3D. Local chemical disorder may promote the SC order, and the perfectness of Ta coordination polyhedra is a factor contributing to its strength. A hierarchical relationship among the crystal lattice, CDW, and SC orders thus appears to exist in TMDs in a sense that different degrees of crystal lattice order-disorder promote and maintain the CDW and SC orders to a different extent, offering an opportunity to control the latter through modifying the former by rational design. Our findings are a step towards a better understanding of the correlation between lattice and electronic degrees of freedom in TMDs. We also demonstrate an efficient experimental approach to study them in fine detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Emergent Superconductivity and Competing Charge Orders in Hole-Doped Square-Lattice t – J Model

The square-lattice Hubbard and closely related t-J models are considered as basic paradigms for understanding strong correlation effects and unconventional superconductivity (SC). Recent large-scale density matrix renormalization group simulations on the extended t-J model have identified d-wave SC on the electron-doped side (with the next-nearest-neighbor hopping t 2 > 0) but a dominant charge density wave (CDW) order on the hole-doped side (t 2 < 0), which is inconsistent with the SC of hole-doped cuprate compounds. We re-examine the ground-state phase diagram of the extended t-J model by employing the state-of-the-art density matrix renormalization group calculations with much enhanced bond dimensions, allowing more accurate determination of the ground state. On six-leg cylinders, while different CDW phases are identified on the hole-doped side for the doping range δ = 1/16 – 1/8, a SC phase emerges at a lower doping regime, with algebraically decaying pairing correlations and d-wave symmetry. On the wider eight-leg systems, the d-wave SC also emerges on the hole-doped side at the optimal 1=8 doping, demonstrating the winning of SC over CDW by increasing the system width. Furthermore, our results not only suggest a new path to SC in general t-J model through weakening the competing charge orders, but also provide a unified understanding on the SC of both hole- and electron-doped cuprate superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗