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DOE OSTI2020

Materials Data on K3(Mg10In7)2 by Materials Project

K3(Mg10In7)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Mg and eight equivalent In atoms. There are four shorter (3.70 Å) and eight longer (4.03 Å) K–Mg bond lengths. All K–In bond lengths are 3.75 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one K and five In atoms. There are four shorter (3.12 Å) and one longer (3.27 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded to three equivalent K and four In atoms to form a mixture of edge, face, and corner-sharing MgK3In4 tetrahedra. All Mg–In bond lengths are 2.98 Å. There are three inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent In atoms. Both In–In bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YCo2(NO2)12 by Materials Project

K5YCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.98–3.17 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.94 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CeCo2(NO2)12 by Materials Project

K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.99–3.14 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbSe2 by Materials Project

KSbSe2 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 to six Se2- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the second Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded to five O atoms to form KO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.38 Å) and one longer (2.43 Å) K–O bond lengths. There are ten 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 MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent KO5 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 1.96–2.24 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.02 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third 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 2.12–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one KO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the sixth 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 2–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh 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 KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.13 Å) and three longer (2.19 Å) Mg–O bond lengths. In the eighth 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 HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the ninth 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 KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.12 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing 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 a mixture of edge and corner-sharing OHfMg5 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 edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh 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 2–5°. In the eighth 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 eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth 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 twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

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 five O atoms to form KO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of K–O bond distances ranging from 2.35–2.45 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 four MgO6 octahedra, corners with two equivalent KO5 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 1.96–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 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 2.13–2.19 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, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 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 HfO6 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 2.11–2.17 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 2.10–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 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 HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one KO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 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 KO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one HfO6 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 2.08–2.25 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 HfO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 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, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 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, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 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, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent KO5 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 Hf–O bond distances ranging from 2.01–2.15 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OHfMg5 octahedra and edges with twelve 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 Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 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 edge and corner-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 edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. 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 2–6°. 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-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 eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 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 a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn3P4(HO3)4 by Materials Project

K2Zn3P4(HO3)4 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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.36 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three ZnO4 tetrahedra, corners with five PHO3 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PHO3 tetrahedra, and edges with two equivalent ZnO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with four PHO3 tetrahedra, and edges with two equivalent KO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids and corners with three ZnO4 tetrahedra. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and corners with three ZnO4 tetrahedra. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the fourth P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra and an edgeedge with one KO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one P3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Zn2+, and one P3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Zn2+, and one P3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cu3As2 by Materials Project

K3Cu3As2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 trigonal pyramids that share corners with three equivalent KAs6 cuboctahedra, corners with six equivalent KAs4 trigonal pyramids, edges with three equivalent KAs4 trigonal pyramids, and faces with three equivalent KAs6 cuboctahedra. All K–As bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 cuboctahedra that share corners with six equivalent KAs4 trigonal pyramids, edges with six equivalent KAs6 cuboctahedra, and faces with six equivalent KAs4 trigonal pyramids. All K–As bond lengths are 3.79 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.37 Å. As3- is bonded in a 10-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4RuC6(N3O)2 by Materials Project

Ru(K2C3N3O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four rutenio molecules and one K2C3N3O framework. In the K2C3N3O framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.28 Å. The K–O bond length is 2.83 Å. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing KN5O pentagonal pyramids. There are a spread of K–N bond distances ranging from 2.85–3.09 Å. The K–O bond length is 2.86 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.67+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.67+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+2.67+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to four K1+ and one C+2.67+ atom. O2- is bonded in a bent 150 degrees geometry to two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SO4 by Materials Project

K2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.61 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.43 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form edge-sharing KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (3.20 Å) K–O bond lengths. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two equivalent O2- atoms. Both O–O bond lengths are 2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbCl5 by Materials Project

K2SbCl5 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.74 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with three equivalent SbCl5 square pyramids, an edgeedge with one KCl7 pentagonal bipyramid, and edges with two equivalent SbCl5 square pyramids. There are a spread of K–Cl bond distances ranging from 3.21–3.40 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share corners with three equivalent KCl7 pentagonal bipyramids and edges with two equivalent KCl7 pentagonal bipyramids. There are a spread of Sb–Cl bond distances ranging from 2.43–2.75 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Sb3+ atom to form distorted ClK3Sb tetrahedra that share corners with five equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sb3+ atom to form distorted ClK4Sb trigonal bipyramids that share corners with five equivalent ClK3Sb tetrahedra, corners with two equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-Dimensional Uranyl Borates: From Conventional to Extreme Synthetic Conditions: Two-Dimensional Uranyl Borates: From Conventional to Extreme Synthetic Conditions

A systematic investigation of uranyl borates under different synthetic conditions resulted in five new 2D compounds, namely, (H 3 O)[(UO 2 )(BO 3 )], Li[(UO 2 )(BO 3 )] · (H 2 O), α-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ], β-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] and K 2.5 [(UO 2 ) 5 (BO 3 ) 2 O 2.5 (OH) 1.5 ] · (H 2 O) 2.5 . (H 3 O)[(UO 2 )(BO 3 )] and Li[(UO 2 )(BO 3 )] · (H 2 O) were obtained from hydrothermal reactions at 220 °C using the same mineralizer. Both materials possess the uranophane sheet topology with different symmetry of the unit cells. In the structure of (H 3 O)[(UO 2 )(BO 3 )] and Li[(UO 2 )(BO 3 )] · (H 2 O), UO 7 pentagonal bipyramids share edges and vertexes with four BO 3 planar triangles. α-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] and β-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] are polytypes. α-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] was synthesized from a high-temperature solid-state reaction under ambient pressure; whereas β-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] was obtained from a high-temperature/high-pressure (HT/HP) reaction. Both structures have an identical anion topology, but β-K 4 [(UO 2 ) 5 (BO 3 ) 2 O 4 ] crystallizes in space group with higher symmetry. In K 2.5 [(UO 2 ) 5 (BO 3 ) 2 O 2.5 (OH) 1.5 ] · (H 2 O) 2.5 , which was obtained from a hydrothermal reaction, UO 7 polyhedra share vertexes and edges with two independent BO 3 triangles, forming the most complex uranyl borate layers among all five compounds. The different synthetic routes, novel topologies, thermal behavior and Raman spectra are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on K2LiGaAs2 by Materials Project

K2LiGaAs2 is Matlockite-derived structured and 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 3.38–3.65 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent GaAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.69 Å) and two longer (2.76 Å) Li–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one GaAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Full-field Strain Methods for Investigating Failure Mechanisms in Triaxial Braided Composites

Composite materials made with triaxial braid architecture and large tow size carbon fibers are beginning to be used in many applications, including composite aircraft and engine structures. Recent advancements in braiding technology have led to commercially viable manufacturing approaches for making large structures with complex shape. Although the large unit cell size of these materials is an advantage for manufacturing efficiency, the fiber architecture presents some challenges for materials characterization, design, and analysis. In some cases, the static load capability of structures made using these materials has been higher than expected based on material strength properties measured using standard coupon tests. A potential problem with using standard tests methods for these materials is that the unit cell size can be an unacceptably large fraction of the specimen dimensions. More detailed investigation of deformation and failure processes in large unit cell size triaxial braid composites is needed to evaluate the applicability of standard test methods for these materials and to develop alternative testing approaches. In recent years, commercial equipment has become available that enables digital image correlation to be used on a more routine basis for investigation of full field 3D deformation in materials and structures. In this paper, some new techniques that have been developed to investigate local deformation and failure using digital image correlation techniques are presented. The methods were used to measure both local and global strains during standard straight-sided coupon tensile tests on composite materials made with 12 and 24 k yarns and a 0/+60/-60 triaxial braid architecture. Local deformation and failure within fiber bundles was observed, and this local failure had a significant effect on global stiffness and strength. The matrix material had a large effect on local damage initiation for the two matrix materials used in this investigation. Premature failure in regions of the unit cell near the edge of the straight-sided specimens was observed for transverse tensile tests in which the braid axial fibers were perpendicular to the specimen axis and the bias fibers terminated on the cut edges in the specimen gage section. This edge effect is one factor that could contribute to a measured strength that is lower than the actual material strength in a structure without edge effects.

Littell, Justin D.↗
DOE OSTI2023

Integrating 5G Technology for Improved Process Monitoring and Network Slicing in ICS

Industrial Control Systems (ICS) are crucial for monitoring physical processes that support essential cyber-enabled services like power generation. The use of proprietary communication and lack of effective intrusion detection mechanisms pose constraints for efficient operation. Therefore, there is a need to modernize these systems with decentralized technologies like Edge Computing and 5G. However, integrating 5G and Edge Computing into large-scale ICS networks presents implementation and performance challenges. To address these challenges, this paper proposes an integrated ICS architecture that combines 5G and Edge Computing technologies with traditional ICS protocols. The objective is to minimize implementation and operational difficulties while improving the monitoring of physical processes and enabling robust intrusion detection. The proposed architecture outlines the necessary components, services, and communication protocols required for the integration of 5G and Edge Computing.

Aguayo, Jared M.↗
DOE OSTI2020

Materials Data on KMg30BO31 by Materials Project

KMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded to five O atoms to form KO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.37 Å) and one longer (2.46 Å) K–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent KO5 square pyramids, corners with two equivalent BO5 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 1.92–2.48 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.03 Å) and four longer (2.20 Å) Mg–O bond lengths. In the third 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.38 Å. In the fifth 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, an edgeedge with one KO5 square pyramid, an edgeedge with one BO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh 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 KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, 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 0–17°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the ninth 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 KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with nine MgO6 octahedra and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There is one shorter (1.47 Å) and four longer (1.84 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–91°. In the third O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth 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 an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh 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 1–3°. In the eighth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Control of Surface Morphology during the Growth of (110)-Oriented GaAs by Hydride Vapor Phase Epitaxy

We present a study of the effect of hydride vapor phase epitaxy (HVPE) growth conditions on the morphology of GaAs grown on vicinal and nominally exact (110) GaAs substrates. We evaluate epilayer surfaces using a combination of Nomarski microscopy and atomic force microscopy. The surface morphology strongly depends on the growth conditions employed, as well as the substrate orientation. On substrates offcut 3° toward (111)A, faceting generally develops under conditions in which the growth is Ga-limited, although Ga-limited growth is not the only requirement for faceting. Low growth temperatures lead to a faceted morphology, while higher growth temperatures favor smooth growth and facet-free morphology. We show that the surface morphology is kinetically controlled and that the tendency to facet correlates with the growth rate. 3D growth occurs on nominally exact substrates, resulting in hillock formation, but reduction of the group V precursor partial pressure results in smooth morphology. Overall, our results are consistent with models for step-bunching-induced surface faceting that invoke a negative Ehrlich–Schwoebel step-edge barrier.

(110) oriented GaAs↗
DOE OSTI2020

Materials Data on KAgC2 by Materials Project

KAgC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent C1- atoms to form a mixture of edge and face-sharing KC8 hexagonal bipyramids. All K–C bond lengths are 3.13 Å. Ag1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ag–C bond lengths are 2.05 Å. C1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å.

36 MATERIALS SCIENCE↗