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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2PdN2(ClO2)2 by Materials Project

K2PdN2(O2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.25 Å. In the second K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.24 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to two N3+ and two Cl1- atoms. Both Pd–N bond lengths are 2.07 Å. Both Pd–Cl bond lengths are 2.34 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se2O by Materials Project

K2Se2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two K2Se2O ribbons oriented in the (0, 0, 1) direction. K is bonded in a 2-coordinate geometry to two equivalent O atoms. There are one shorter (2.71 Å) and one longer (2.82 Å) K–O bond lengths. Se is bonded in a distorted single-bond geometry to one O atom. The Se–O bond length is 2.08 Å. O is bonded to four equivalent K and two equivalent Se atoms to form distorted edge-sharing OK4Se2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Testing superalloys at 2000 (1367) and 2200 F (1478 K) in a Mach 4.6 airstream

Seven superalloy models were tested in a plasma arc tunnel facility. The test models were 3 in. (7.62cm) square flat surfaces (nominally 0.01 to 0.02 in. (0.0254 to 0.0508 cm) thick) held in a water-cooled wedge holder at a 60 deg (1.05 rad) angle of attack. The models were cycled 25 times (two were cycled 50 times) for 10 min each cycle in a Mach 4.6 test stream with the model leading edge temperature maintained at 2200 F (1478 K) (one at 2000 F (1367 K)). Backface temperatures were measured with four platinum-platinum 10% rhodium thermocouples and the front surface temperatures with an optical pyrometer. Four different nickel base alloy materials and one cobalt material were evaluated.

Land, D. W.↗
DOE OSTI2020

Materials Data on K3Nb2S11 by Materials Project

K3Nb2S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.33–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.64 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.82 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.81 Å. In the sixth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.29–3.73 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.84 Å. In the eighth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.73 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.29–3.83 Å. In the tenth K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.68 Å. In the eleventh K1+ site, K1+ is bonded to eight S+1.18- atoms to form a mixture of distorted edge and corner-sharing KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.74 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.68 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.96 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.98 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–3.00 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.23–2.99 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.95 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.25–2.98 Å. There are forty-four inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the twelfth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the fourteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the fifteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the sixteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the seventeenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the nineteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twentieth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-second S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-third S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the twenty-sixth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the twenty-seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the twenty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+, one Nb5+, and one S+1.18- atom. In the twenty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the thirtieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the thirty-first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the thirty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the thirty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-seventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the thirty-eighth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom. In the thirty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the fortieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one S+1.18- atom. In the forty-first S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one S+1.18- atom. In the forty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the forty-third S+1.18- site, S+1.18- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the forty-fourth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ga2Sb3 by Materials Project

K2Ga2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.78 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.95 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–4.16 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.41–4.20 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.83 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.75 Å. In the third Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form edge-sharing SbK4Ga3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form distorted edge-sharing SbK4Ga3 pentagonal pyramids. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2Sb3 by Materials Project

K2Al2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.51–3.81 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight AlSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four AlSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.49–3.93 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.82 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.19 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.81 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.73–2.75 Å. In the third Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.70–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five AlSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to three K1+ and three Al3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Al3+ atoms to form distorted edge-sharing SbK4Al3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four K1+ and three Al3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Al3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Al3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb by Materials Project

K3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All K–K bond lengths are 3.71 Å. In the second K1+ site, K1+ is bonded to four equivalent K1+ and four equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing KK4Sb4 tetrahedra. All K–Sb bond lengths are 3.71 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd4P3 by Materials Project

KCd4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form KP6 octahedra that share corners with six equivalent CdP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.38 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.60 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent CdP4 tetrahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.61 Å) and three longer (2.79 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Cd2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PbCl4)2 by Materials Project

K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg2 by Materials Project

KAg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Ag atoms. There are a spread of K–Ag bond distances ranging from 3.47–3.58 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent K and six equivalent Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded to six equivalent K and six Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.98 Å) Ag–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2O2 by Materials Project

K2O2 is alpha-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven equivalent O atoms. There are a spread of K–O bond distances ranging from 2.79–2.86 Å. O is bonded to seven equivalent K atoms to form a mixture of distorted face, edge, and corner-sharing OK7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Experimental performance and analysis of 15.04-centimeter-tip-diameter, radial-inflow turbine with work factor of 1.126 and thick blading

The aerodynamic design, the performance, and an internal loss breakdown were examined for a 15.04 cm tip diameter, radial-inflow turbine. The design application was to drive a two stage, 10 to 1 pressure ratio compressor with a mass flow of 0.952 kg/sec and a rotative speed of 70,000 rmp. The turbine inlet temperature was 1478 K, and the turbine was designed with blades thick enough for internal cooling passages. The rotor tip diameter was limited to 86 percent of optimum in order to obtain a reduced tip speed design. The turbine was fabricated with solid, uncooled blading and tested in air at nominal inlet pressure and temperature of 1.379 x 10000 N/sq m and 322.2 K, respectively. Results indicated the turbine total efficiency to be 5.3 points less than design. Analysis of these results has indicated the deficit in performance to be due to stator secondary flow losses, vaneless space surface friction losses, and trailing edge wake mixing losses.

Mclallin, K. L.↗
DOE OSTI2024

Deconvolution of X-ray natural and magnetic circular dichroism in chiral Dy-ferroborate

Structural chirality and magnetism, when intertwined, can have profound implications on materials properties. Using X-ray imaging and spectroscopic measurements that leverage the natural and magnetic circular dichroic effects present in magnetized chiral crystal structures, we probe the interplay between chirality and magnetism across the field-induced spin-flop transition of Dy ferroborate, DyFe 3 (BO 3 ) 4 . Deconvolution of natural and magnetic circular dichroic signals at the Fe K and Dy L 2,3 absorption edges of the non-centrosymmetric structure was enabled by use of tunable temperature and magnetic field, providing access to element-specific magnetic information across the spin-flop transition. The magnetic response of Fe and Dy sublattices was found to be independent of domain chirality. The chiral domains were robust against both the (chirality preserving) R32 to P3 1 21/P3 2 21 structural phase transition at 280 K, and application of magnetic field up to 4 Tesla. A third flavor of X-ray dichroism, magneto-chiral dichroism, was not detected within the accuracy of our measurements. The absence of significant Fe magnetization along the screw, c-axis for the magnetic field strength used in this study, together with non-linear coupling of magnetic field to electric polarization across the spin-flop transition, may hinder observation of magneto-chiral dichroic effects in this system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on K2Cd3SnAs4 by Materials Project

K2Cd3SnAs4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six As3- atoms to form KAs6 octahedra that share corners with five equivalent SnAs4 tetrahedra, corners with seven CdAs4 tetrahedra, edges with six KAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with five CdAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.31–3.54 Å. In the second K1+ site, K1+ is bonded to six As3- atoms to form KAs6 octahedra that share a cornercorner with one SnAs4 tetrahedra, corners with eleven CdAs4 tetrahedra, edges with six KAs6 octahedra, edges with two equivalent SnAs4 tetrahedra, and edges with four CdAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.59 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with two equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, edges with three KAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Cd–As bond distances ranging from 2.76–2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three KAs6 octahedra, an edgeedge with one CdAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cd–As bond distances ranging from 2.63–3.10 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three KAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Cd–As bond distances ranging from 2.67–3.08 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six KAs6 octahedra, corners with two equivalent SnAs4 tetrahedra, corners with four equivalent CdAs4 tetrahedra, edges with three KAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are two shorter (2.69 Å) and two longer (2.77 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three K1+ and four Cd2+ atoms to form distorted edge-sharing AsK3Cd4 pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, three Cd2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, three Cd2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, two Cd2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoluminescence study of solution-deposited Cu 2 BaSnS 4 thin films

To experimentally identify the character of radiative transitions in trigonal Cu 2 BaSnS 4 , we conduct temperature and excitation intensity dependent photoluminescence (PL) measurements in the temperature range of 15–300 K. The low-temperature near band edge PL spectrum is interpreted as the free exciton at 2.11 eV and the bound exciton at 2.08 eV, coupled with associated phonon-assisted transitions. In the low energy region, we assign the dominant defect emission at 1.96 eV to donor–acceptor-pair recombination and the weak broad emission at 1.6 eV to the free-to-bound transition. The activation energies and temperature shift for the radiative transitions are determined and discussed. Above 90 K, the free exciton recombination becomes the dominant radiative transition, with its energy shift mainly governed by the contribution of optical phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbSb by Materials Project

K2RbSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent Sb3- atoms. All Rb–K bond lengths are 3.75 Å. All Rb–Sb bond lengths are 4.33 Å. K1+ is bonded to four equivalent Rb1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KRb4Sb4 tetrahedra. All K–Sb bond lengths are 3.75 Å. Sb3- is bonded in a body-centered cubic geometry to six equivalent Rb1+ and eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

K15Os7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four OsN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.83 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two OsN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.73–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.01 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.65–3.45 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.29 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.25 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.59–2.97 Å. In the fifteenth K1+ site, K1+ is bonded to eight N3- atoms to form distorted KN8 hexagonal bipyramids that share corners with two equivalent OsN4 tetrahedra and edges with six OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.49 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.33 Å. There are seven inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.79–1.99 Å. In the second Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with three OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.92 Å. In the third Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN8 hexagonal bipyramid, corners with three OsN4 tetrahedra, and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.77–2.01 Å. In the fourth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.89 Å. In the fifth Os6+ site, Os6+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.77–1.96 Å. In the sixth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There is two shorter (1.82 Å) and two longer (1.87 Å) Os–N bond length. In the seventh Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.81–1.88 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two Os6+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three K1+ and two Os6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Os6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Os6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five K1+ and one Os6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Os6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one Os6+ atom. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four K1+ and two Os6+ atoms. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and two Os6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Os6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3O4 by Materials Project

KMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with six equivalent KO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.27 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.27 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent K and four equivalent Mg atoms to form OK2Mg4 octahedra that share corners with six equivalent OK2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.27 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗