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DOE OSTI2020

Materials Data on KBrO4 by Materials Project

KBrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Br atom to form a mixture of distorted edge and corner-sharing OK3Br tetrahedra. The O–Br bond length is 1.66 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a distorted linear geometry to one K and one Br atom. The O–Br bond length is 1.64 Å. Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O5 by Materials Project

K4Sb2O5 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.84 Å) and two longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.77 Å) and four longer (2.83 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.68 Å) and four longer (2.94 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Re7N19 by Materials Project

K15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.41 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four ReN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.13 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two ReN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three ReN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.78–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.30 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.05 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.33 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.81 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.60–3.29 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.27 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.95 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.90 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.95 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.80–1.99 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.81–1.93 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Re6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGeBr3 by Materials Project

KGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven Br1- atoms to form distorted edge-sharing KBr7 hexagonal pyramids. There are a spread of K–Br bond distances ranging from 3.40–3.56 Å. Ge2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Ge–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three equivalent K1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrK3Ge tetrahedra. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ge2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SO4 by Materials Project

K2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.86–3.38 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SO4 by Materials Project

K2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.80–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnCl by Materials Project

KMnCl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four equivalent Cl atoms. There are one shorter (3.06 Å) and three longer (3.07 Å) K–Cl bond lengths. Mn is bonded in a linear geometry to two equivalent Cl atoms. Both Mn–Cl bond lengths are 2.75 Å. Cl is bonded to four equivalent K and two equivalent Mn atoms to form a mixture of edge and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ni12As7 by Materials Project

K2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent KAs6 pentagonal pyramids. All K–As bond lengths are 3.03 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent KAs6 pentagonal pyramids. All K–As bond lengths are 3.08 Å. There are four inequivalent Ni+1.58+ sites. In the first Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent KAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three KAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the second Ni+1.58+ site, Ni+1.58+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four KAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one KAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.66 Å. In the third Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four KAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one KAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.41 Å. In the fourth Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent KAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three KAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.58+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+ and seven Ni+1.58+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+ and seven Ni+1.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YSbO7 by Materials Project

K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl by Materials Project

K3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.18 Å) K–K bond lengths. All K–Tl bond lengths are 4.15 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with four equivalent KK8Tl4 cuboctahedra, corners with eight equivalent TlK12 cuboctahedra, edges with twenty-four KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve KK8Tl4 cuboctahedra. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve K atoms to form TlK12 cuboctahedra that share corners with four equivalent TlK12 cuboctahedra, corners with eight equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO4 by Materials Project

K2TeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.72–3.30 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TeO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Te–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to four K1+ and one Te6+ atom to form distorted corner-sharing OK4Te trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In by Materials Project

K3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent In atoms to form distorted KK8In4 cuboctahedra that share corners with twelve equivalent KK8In4 cuboctahedra, edges with eight equivalent InK12 cuboctahedra, edges with sixteen KK8In4 cuboctahedra, faces with four equivalent InK12 cuboctahedra, and faces with fourteen KK8In4 cuboctahedra. There are four shorter (4.09 Å) and four longer (4.13 Å) K–K bond lengths. All K–In bond lengths are 4.13 Å. In the second K site, K is bonded to eight equivalent K and four equivalent In atoms to form distorted KK8In4 cuboctahedra that share corners with four equivalent KK8In4 cuboctahedra, corners with eight equivalent InK12 cuboctahedra, edges with twenty-four KK8In4 cuboctahedra, faces with six equivalent InK12 cuboctahedra, and faces with twelve KK8In4 cuboctahedra. All K–In bond lengths are 4.09 Å. In is bonded to twelve K atoms to form InK12 cuboctahedra that share corners with four equivalent InK12 cuboctahedra, corners with eight equivalent KK8In4 cuboctahedra, edges with eight equivalent InK12 cuboctahedra, edges with sixteen equivalent KK8In4 cuboctahedra, faces with four equivalent InK12 cuboctahedra, and faces with fourteen KK8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb4S7O by Materials Project

K2Sb4S7O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one KS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of K–S bond distances ranging from 3.15–3.29 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent KS6 octahedra, edges with two equivalent KS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 24–89°. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.92 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.10 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three K1+, two Sb+3.50+, and two equivalent O2- atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded to two equivalent K1+ and two Sb+3.50+ atoms to form SK2Sb2 trigonal pyramids that share a cornercorner with one SK2Sb3 square pyramid, edges with two equivalent SK2Sb3 square pyramids, and an edgeedge with one SK2Sb2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+ and two Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded to two K1+ and three Sb+3.50+ atoms to form distorted SK2Sb3 square pyramids that share a cornercorner with one SK2Sb2 trigonal pyramid, an edgeedge with one SK2Sb3 square pyramid, and edges with two equivalent SK2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb+3.50+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Localizing resonant magnetic perturbations for edge localized mode control in KSTAR

An external 3D magnetic perturbation typically drives a resonant response at the rational surfaces from the core to the edge of tokamak plasmas, due to strong mode coupling and amplification. In this paper, we present a method to isolate the edge from core resonant fields using the ideal perturbed equilibrium code and to design an edge-localized resonant magnetic perturbation (RMP) for effective edge localized mode (ELM) control. A robust feature of the edge-localized RMP is the curtailed response to the field at the low-field-side (LFS) midplane, as opposed to typical RMPs which strongly resonate with the LFS fields. This emphasizes the importance of off-midplane coils to improve ELM control without provoking a large core response that could lead to devastating instabilities. The conceptual design of new ELM control coils based on the edge-localized RMP in KSTAR shows how this new insight can be utilized to enhance the efficiency of our ELM suppression capabilities. Simple window-pane coils matching the edge-localized resonant mode structure substantially expand in the ELM suppression window beyond the existing coil. Further optimization using the flexible optimized coils using space-curves code leads to additional enhancement in the edge-localized control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on KPF6 by Materials Project

KPF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra and edges with six equivalent PF6 octahedra. There are six shorter (2.89 Å) and six longer (3.26 Å) K–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent KF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3B(SO4)3 by Materials Project

K3B(SO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.62 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4In3Ge20 by Materials Project

K4In3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent In and eight equivalent Ge atoms. All K–In bond lengths are 3.95 Å. All K–Ge bond lengths are 3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.55 Å) and twelve longer (3.58 Å) K–Ge bond lengths. In is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of edge and corner-sharing InK4Ge4 tetrahedra. All In–Ge bond lengths are 2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one K and four Ge atoms. There are three shorter (2.54 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three K, one In, and three Ge atoms. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KO2 by Materials Project

KO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–2.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four equivalent K and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded to five equivalent K and one O atom to form a mixture of distorted edge and corner-sharing OK5O octahedra. The corner-sharing octahedra tilt angles range from 22–85°.

36 MATERIALS SCIENCE↗