Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K edge”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBaN3 by Materials Project

KBaN3 is Corundum-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with six BaN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with four equivalent KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (3.16 Å) and four longer (3.17 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent BaN6 octahedra, edges with two equivalent KN6 octahedra, and edges with six BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (3.21 Å) K–N bond lengths. In the third K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three KN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of K–N bond distances ranging from 2.73–3.06 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with six KN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and two longer (2.82 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with six KN6 octahedra, edges with two equivalent KN6 octahedra, and edges with four equivalent BaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.76 Å) and two longer (2.77 Å) Ba–N bond lengths. In the third Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three BaN6 octahedra, and edges with four KN6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–N bond distances ranging from 2.67–2.86 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a square co-planar geometry to three K1+ and one Ba2+ atom. In the second N1- site, N1- is bonded in a square co-planar geometry to one K1+ and three Ba2+ atoms. In the third N1- site, N1- is bonded in a rectangular see-saw-like geometry to two K1+ and two Ba2+ atoms. In the fourth N1- site, N1- is bonded in a distorted see-saw-like geometry to two K1+ and two Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO2 by Materials Project

KO2I crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.98 Å. O is bonded to four equivalent K and two equivalent I atoms to form a mixture of corner, edge, and face-sharing OK4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both O–I bond lengths are 2.15 Å. I is bonded in a square co-planar geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl(Cl3O)2 by Materials Project

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are two shorter (2.55 Å) and four longer (2.90 Å) K–O bond lengths. In the second K site, K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with four TlCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of K–Cl bond distances ranging from 3.06–3.37 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.91 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.59 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share edges with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.40 Å) and four longer (2.79 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.55 Å) and four longer (2.67 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Tl–Cl bond distances ranging from 2.60–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the second Cl site, Cl is bonded to four K and one Tl atom to form a mixture of distorted edge and corner-sharing ClK4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl trigonal bipyramids. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsS4 by Materials Project

K3AsS4 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 seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.65 Å. In the second K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with five equivalent AsS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one AsS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.20–3.70 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with five equivalent KS7 pentagonal bipyramids and an edgeedge with one KS7 pentagonal bipyramid. There are a spread of As–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the third S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuSbS3 by Materials Project

K2CuSbS3 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 to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded to four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnI3 by Materials Project

KSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.19 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.02–3.40 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing IK4Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HgHCl4 by Materials Project

(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4GeAs3 by Materials Project

KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.36–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Ge4+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to three equivalent K1+, five Na1+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 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 to five Cl1- atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with two equivalent KCl5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–83°. There are a spread of K–Cl bond distances ranging from 2.90–3.51 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share corners with four equivalent KCl5 trigonal bipyramids, edges with two equivalent KCl6 octahedra, and edges with four equivalent KCl5 trigonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.03–3.37 Å. Na1+ is bonded in a distorted rectangular see-saw-like geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.64–3.50 Å. Fe2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four K1+ atoms. In the second Cl1- site, Cl1- is bonded to three K1+ and two equivalent Na1+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK3Na2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.47 Å) and six longer (4.00 Å) K–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent K atoms to form HgK4 tetrahedra that share corners with twelve equivalent HgK6 octahedra, corners with sixteen equivalent HgK4 tetrahedra, edges with six equivalent HgK4 tetrahedra, and faces with four equivalent HgK6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Hg site, Hg is bonded to six equivalent K atoms to form distorted HgK6 octahedra that share corners with six equivalent HgK6 octahedra, corners with twenty-four equivalent HgK4 tetrahedra, edges with twelve equivalent HgK6 octahedra, and faces with eight equivalent HgK4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiICl by Materials Project

KLiICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing KI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–I bond lengths are 3.43 Å. All K–Cl bond lengths are 3.05 Å. Li1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Li–I bond lengths are 3.05 Å. I1- is bonded to two equivalent K1+ and four equivalent Li1+ atoms to form a mixture of corner and edge-sharing IK2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn(TeSe)2 by Materials Project

K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- and two equivalent Se2- atoms to form KTe4Se2 octahedra that share corners with two equivalent SnTe2Se2 tetrahedra, edges with two equivalent KTe4Se2 octahedra, and edges with two equivalent SnTe2Se2 tetrahedra. There are two shorter (3.75 Å) and two longer (3.85 Å) K–Te bond lengths. Both K–Se bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.93 Å. There are one shorter (3.32 Å) and one longer (3.52 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two Te2- and four equivalent Se2- atoms. There are one shorter (3.68 Å) and one longer (4.12 Å) K–Te bond lengths. There are two shorter (3.40 Å) and two longer (3.49 Å) K–Se bond lengths. Sn4+ is bonded to two Te2- and two equivalent Se2- atoms to form SnTe2Se2 tetrahedra that share corners with two equivalent KTe4Se2 octahedra and edges with two equivalent KTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.80 Å) and one longer (2.81 Å) Sn–Te bond lengths. Both Sn–Se bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn21Hg2 by Materials Project

(K)2K2Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Hg2Sn21 framework. In the K2Hg2Sn21 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.91–3.96 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.17–4.22 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with six SnKSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.89 Å. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn4 tetrahedra and corners with eight SnKSn4 trigonal bipyramids. There are three shorter (2.86 Å) and one longer (2.87 Å) Hg–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one K and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with six SnSn4 tetrahedra, corners with two SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.96 Å. In the third Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnK2Sn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.89 Å. In the fifth Sn site, Sn is bonded to four Sn atoms to form distorted SnSn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with three SnKSn4 trigonal bipyramids. There are one shorter (2.94 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. There are one shorter (2.93 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with two SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eighth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share corners with eight SnSn3Hg tetrahedra and corners with three SnKSn4 trigonal bipyramids. In the ninth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnK2Sn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.95 Å. In the tenth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with four SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eleventh Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. The Sn–Sn bond length is 2.94 Å. In the twelfth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form SnSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with four SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu8Te11 by Materials Project

K4Cu8Te11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.66–4.06 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.39–4.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.61–3.95 Å. In the fourth K1+ site, K1+ is bonded to twelve Te+1.45- atoms to form KTe12 cuboctahedra that share corners with fourteen CuTe4 tetrahedra, edges with three equivalent KTe12 cuboctahedra, and faces with eight CuTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.70–3.96 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.67 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.70 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share a cornercorner with one KTe12 cuboctahedra, corners with four CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.71 Å. There are nine inequivalent Te+1.45- sites. In the first Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the second Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the third Te+1.45- site, Te+1.45- is bonded in a 3-coordinate geometry to five K1+ and two equivalent Cu+1.50+ atoms. In the fourth Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to two equivalent K1+, four Cu+1.50+, and one Te+1.45- atom. In the fifth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to three K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.86 Å. In the sixth Te+1.45- site, Te+1.45- is bonded to three equivalent K1+ and four Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeK3Cu4 pentagonal bipyramids. In the seventh Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to four K1+, two equivalent Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.91 Å. In the eighth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to four K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.88 Å. In the ninth Te+1.45- site, Te+1.45- is bonded in a 9-coordinate geometry to four K1+ and four equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KN by Materials Project

NK1 is Halite, Rock Salt structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–N bond distances ranging from 2.87–2.92 Å. N1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing NK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KN by Materials Project

NK1 is Halite, Rock Salt-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of K–N bond distances ranging from 2.89–2.91 Å. N1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing NK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High resolution ferromagnetic and antiferromagnetic correlations in La 0.7 Ca 0.3 MnO 3

La 0.7 Ca 0.3 MnO 3 (LCMO30) is a perovskite manganite with a phase transition (T C = 238 K) between a paramagnetic insulator and a ferromagnetic metal. We use single-crystal, inelastic neutron scattering to refine previous work on the low energy (ℏω < 10 meV) magnetic excitations. At 300 K the spectrum consists of a diffusive ferromagnetic component at the pseudo-cubic Brillouin zone center coexisting with a quasielastic excitation located at the pseudo-cubic Brillouin zone edge. Both components are anti-correlated with ferromagnetic long-range order, showing weakened intensity at 215 K in the ferromagnetic phase. Polarized neutron scattering shows both features to be purely magnetic in origin. Furthermore, this indicates the simultaneous presence of ferromagnetic and antiferromagnetic correlations (located, respectively, at the zone center and zone edge) in a three-dimensional perovskite, while this coexistence had been previously observed only in a bilayer compound.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KI by Materials Project

IK1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to six equivalent I1- atoms to form a mixture of corner, edge, and face-sharing KI6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of K–I bond distances ranging from 3.58–3.63 Å. I1- is bonded to six equivalent K1+ atoms to form a mixture of distorted corner and edge-sharing IK6 pentagonal pyramids.

36 MATERIALS SCIENCE↗