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Materials Data on K3AsS3 by Materials Project

K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAs by Materials Project

AsK is Modderite structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded to six equivalent As1- atoms to form a mixture of edge, face, and corner-sharing KAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of K–As bond distances ranging from 3.44–3.46 Å. As1- is bonded to six equivalent K1+ atoms to form a mixture of distorted edge and corner-sharing AsK6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2P2H3(O4F)2 by Materials Project

KCu2P2H3(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with four equivalent PO3F tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent PO3F tetrahedra. There are two shorter (2.73 Å) and four longer (2.82 Å) K–O bond lengths. Both K–F bond lengths are 2.90 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr11S18 by Materials Project

K3Cr11S18 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.50 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.72 Å. There are eleven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.37–2.54 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.41 Å) and two longer (2.46 Å) Cr–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the ninth S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the seventeenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Sm4Ta2O13 by Materials Project

K2Na2Sm4Ta2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one SmO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.38–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with eight ONaSm2Ta tetrahedra and edges with two equivalent OSm4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Sm3+, and one Ta5+ atom to form distorted corner-sharing ONaSm2Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr5Se8 by Materials Project

KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.54–3.77 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30BO31 by Materials Project

KMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.38 Å) and one longer (2.42 Å) K–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Mg–O bond distances ranging from 2.05–2.40 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Mg–O bond distances ranging from 1.97–2.38 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.44 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OMg5B octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OKMg5 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–91°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdGeO4 by Materials Project

K2CdGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three GeO4 tetrahedra, corners with five CdO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.93 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.83 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three CdO4 tetrahedra, corners with five GeO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids and corners with four GeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.22 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids, corners with four CdO4 tetrahedra, and an edgeedge with one KO5 square pyramid. All Ge–O bond lengths are 1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMoRu2 by Materials Project

KMoRu2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Mo and ten Ru atoms. All K–Mo bond lengths are 2.78 Å. There are four shorter (2.78 Å) and six longer (3.21 Å) K–Ru bond lengths. Mo is bonded to four equivalent K and four equivalent Ru atoms to form distorted MoK4Ru4 tetrahedra that share corners with eight equivalent RuK4Ru4 tetrahedra, edges with twelve equivalent MoK4Ru4 tetrahedra, and faces with six equivalent RuK4Ru4 tetrahedra. All Mo–Ru bond lengths are 2.78 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to six equivalent K, four equivalent Mo, and four equivalent Ru atoms. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to four equivalent K and four equivalent Ru atoms to form distorted RuK4Ru4 tetrahedra that share corners with eight equivalent MoK4Ru4 tetrahedra, edges with twelve equivalent RuK4Ru4 tetrahedra, and faces with six equivalent MoK4Ru4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.46 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UF7 by Materials Project

K3UF7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent UF7 pentagonal bipyramids. All K–F bond lengths are 2.67 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share corners with four equivalent UF7 pentagonal bipyramids and edges with two equivalent UF7 pentagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.79 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.25 Å. U4+ is bonded to seven F1- atoms to form UF7 pentagonal bipyramids that share corners with two equivalent KF8 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of U–F bond distances ranging from 2.18–2.30 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four K1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GdCl5 by Materials Project

K2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.46 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Gd3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Gd trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Gd3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Gd trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SmBr5 by Materials Project

K2SmBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.59 Å. Sm3+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.92–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sm3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Sm trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Sm3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Sm trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local lattice distortions and dynamics in extremely overdoped superconducting YSr 2 Cu 2.75 Mo 0.25 O 7.54

A common characteristic of many “overdoped” cuprates prepared with high-pressure oxygen is T c values ≥ 50 K that often exceed that of optimally doped parent compounds, despite O stoichiometries that place the materials at the edge or outside of the conventional boundary between superconducting and normal Fermi liquid states. X-ray absorption fine-structure (XAFS) measurements at 52 K on samples of high-pressure oxygen (HPO) YSr 2 Cu 2.75 Mo 0.25 O 7.54 , T c = 84 K show that the Mo is in the (VI) valence in an unusually undistorted octahedral geometry with predominantly Mo neighbors that is consistent with its assigned substitution for Cu in the chain sites of the structure. Perturbations of the Cu environments are minimal, although the Cu X-ray absorption near-edge structure (XANES) differs from that in other cuprates. The primary deviation from the crystal structure is therefore nanophase separation into Mo- and Cu-enriched domains. There are, however, indications that the dynamical attributes of the structure are altered relative to YBa 2 Cu 3 O 7 , including a shift of the Cu-apical O two-site distribution from the chain to the plane Cu sites. Another effect that would influence T c is the possibility of multiple bands at the Fermi surface caused by the presence of the second phase and the lowering of the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on KNbW2O9 by Materials Project

KNbW2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent NbO6 octahedra, edges with ten WO6 octahedra, and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.27–3.49 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.06–3.29 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microtearing stability and turbulence in the pedestal: Linear gyrokinetics, reduced models, and nonlinear turbulent transport

Microtearing modes can play a crucial role in electron heat transport in tokamak plasmas, affecting both energy confinement and overall performance. This study investigates microtearing modes (MTM) stability and turbulence in a JET pedestal through gyrokinetic simulations using the Gene code, complemented by a reduced eigenvalue model. The focus is on how MTM properties depend on key plasma parameters, including collisionality and plasma beta β—the ratio of plasma pressure to magnetic pressure—the normalized toroidal wavenumber k y ρ s ⁠, where ρ s denotes the ion sound gyroradius (typically a few millimeters in edge plasmas) and isotope mass. Collisionality enhances MT growth rates, while increasing β leads to a shift from MTMs to kinetic-ballooning modes, typically for k y ρ s ⁠, where ρ s ≲ 0.2⁠. A purely collisionless branch of MTMs persists at low k y ρ s ⁠, where ρ s with distinctive properties including non-negligible particle flux and ion thermal transport. Isotope mass scans reveal modest reduction of MTM growth rates as ion mass decreases. Nonlinear simulations produce experimentally relevant transport levels. Numerical experiments turning off zonal flows and fields identify the critical role of zonal flows and zonal fields in regulating MTM turbulence. Their removal leads to a significant increase in electron heat flux. These findings provide new insight into MTM-driven transport and its impact on tokamak confinement and lay a foundation for reduced modeling and predictive capabilities.

Electrostatics↗
DOE OSTI2020

Materials Data on KCaBi by Materials Project

KCaBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to five equivalent Bi atoms. There are one shorter (3.63 Å) and four longer (4.06 Å) K–Bi bond lengths. Ca is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing CaBi4 tetrahedra. All Ca–Bi bond lengths are 3.25 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgBi by Materials Project

KMgBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are four shorter (3.70 Å) and one longer (3.78 Å) K–Bi bond lengths. Mg is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing MgBi4 tetrahedra. All Mg–Bi bond lengths are 3.03 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗