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DOE OSTI2020

Materials Data on K4LiH3(SO4)4 by Materials Project

K4LiH3(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.75–3.27 Å. In the second 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 2.71–3.21 Å. In the third K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. In the fourth 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 2.72–3.17 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four 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, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 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 and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the sixteenth 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 KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 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 K–O bond distances ranging from 2.33–2.37 Å. 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 two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 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 2.11–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, 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 0°. There are a spread of Mg–O bond distances ranging from 1.94–2.21 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixth 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 2.12–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 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, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 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 2.14–2.17 Å. In the thirteenth 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, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the sixteenth 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, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Hf–O bond distances ranging from 2.00–2.31 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of corner and edge-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 a mixture of corner and edge-sharing OMg6 octahedra. 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 and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded to one K, four Mg, and one Hf atom to form OKHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh 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 0–8°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. 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 0–3°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuSbO7 by Materials Project

K2LuSbO7 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 LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 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 LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. 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 Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu 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 Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCl by Materials Project

KCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.19 Å. Cl1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ErSbO7 by Materials Project

K2ErSbO7 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 ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 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 ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. 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 Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er 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 Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PO3F by Materials Project

K2PO3F crystallizes in the orthorhombic Pnma 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 six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. The K–F bond length is 2.81 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form distorted KO7F hexagonal bipyramids that share corners with six equivalent KO7F hexagonal bipyramids, corners with two equivalent PO3F tetrahedra, edges with two equivalent KO7F hexagonal bipyramids, and edges with three equivalent PO3F tetrahedra. There are a spread of K–O bond distances ranging from 2.92–3.07 Å. The K–F bond length is 2.72 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO7F hexagonal bipyramids and edges with three equivalent KO7F hexagonal bipyramids. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KS by Materials Project

SK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–S bond lengths are 3.26 Å. S1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSe by Materials Project

KSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se1- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Se bond lengths are 3.37 Å. Se1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SeK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgTeS3 by Materials Project

KAgTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.24–3.66 Å. Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ag1+, and one Te4+ atom. In the third S2- site, S2- is bonded to three equivalent K1+, one Ag1+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing SK3AgTe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH by Materials Project

HK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.85 Å. H1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KF by Materials Project

KF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing KF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.71 Å. F1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In2As3 by Materials Project

K3In2As3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two InAs4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.82 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(BiO3)3 by Materials Project

K2Ba(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (2.95 Å) and six longer (3.05 Å) Ba–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.15 Å) and three longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K, one Ba, and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OK3BaBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with twenty-two OK2Ba2Bi2 octahedra, edges with four equivalent OK3BaBi2 octahedra, and faces with eight OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sr by Materials Project

K3Sr is Uranium Silicide-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 Sr atoms to form KK8Sr4 cuboctahedra that share corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eight equivalent SrK12 cuboctahedra, edges with sixteen KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with fourteen KK8Sr4 cuboctahedra. There are four shorter (4.49 Å) and four longer (4.67 Å) K–K bond lengths. All K–Sr bond lengths are 4.67 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Sr atoms to form distorted KK8Sr4 cuboctahedra that share corners with four equivalent KK8Sr4 cuboctahedra, corners with eight equivalent SrK12 cuboctahedra, edges with twenty-four KK8Sr4 cuboctahedra, faces with six equivalent SrK12 cuboctahedra, and faces with twelve KK8Sr4 cuboctahedra. All K–Sr bond lengths are 4.49 Å. Sr is bonded to twelve K atoms to form SrK12 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with eight equivalent KK8Sr4 cuboctahedra, edges with eight equivalent SrK12 cuboctahedra, edges with sixteen equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with fourteen KK8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2K2Cd3O5 by Materials Project

Cs2K2Cd3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.48 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, edges with three CdO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, edges with two equivalent KO5 trigonal bipyramids, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and two Cd2+ atoms. In the second O2- site, O2- is bonded to two Cs1+, two equivalent K1+, and two Cd2+ atoms to form distorted OCs2K2Cd2 pentagonal pyramids that share edges with two equivalent OCsK2Cd3 octahedra and an edgeedge with one OCs2K2Cd2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, two equivalent K1+, and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, one K1+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded to one Cs1+, two K1+, and three Cd2+ atoms to form distorted OCsK2Cd3 octahedra that share an edgeedge with one OCsK2Cd3 octahedra and edges with two equivalent OCs2K2Cd2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnBi by Materials Project

KMnBi 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 four equivalent Mn and five equivalent Bi atoms. All K–Mn bond lengths are 3.78 Å. There are four shorter (3.62 Å) and one longer (3.89 Å) K–Bi bond lengths. Mn is bonded to four equivalent K and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnK4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMg2Si4(O5F)2 by Materials Project

KNaMg2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.12–3.26 Å. Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO4F2 octahedra. All Na–O bond lengths are 2.28 Å. Both Na–F bond lengths are 2.24 Å. Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent NaO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO4 by Materials Project

KClO4 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 2.92–3.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted edge and corner-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗