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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs4K3U3Si4O20F by Materials Project

Cs4K3U3Si4O20F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.14–3.36 Å. The Cs–F bond length is 2.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.57 Å. The Cs–F bond length is 2.94 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 hexagonal pyramids that share a cornercorner with one KO7F hexagonal bipyramid, corners with two UO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form KO7F hexagonal bipyramids that share corners with three KO7 hexagonal pyramids, a cornercorner with one UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. The K–F bond length is 3.16 Å. In the third K1+ site, K1+ is bonded to six O2- and one F1- atom to form distorted KO6F hexagonal pyramids that share corners with two equivalent KO7F hexagonal bipyramids, a cornercorner with one UO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. The K–F bond length is 3.14 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7F hexagonal bipyramid, a cornercorner with one KO6F hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.26 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO7F hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.27 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO6F hexagonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.28 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO6F hexagonal pyramid, corners with three UO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one KO7F hexagonal bipyramid, and an edgeedge with one KO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–49°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with three UO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one KO7F hexagonal bipyramid, and an edgeedge with one KO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 26–51°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U6+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one U6+ atom. F1- is bonded in an octahedral geometry to four Cs1+ and two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological phases and bulk-edge correspondence of magnetized cold plasmas

Abstract Plasmas have been recently studied as topological materials. However, a comprehensive picture of topological phases and topological phase transitions in cold magnetized plasmas is still missing. Here we systematically map out all the topological phases and establish the bulk-edge correspondence in cold magnetized plasmas. We find that for the linear eigenmodes, there are 10 topological phases in the parameter space of density n , magnetic field B , and parallel wavenumber k z , separated by the surfaces of Langmuir wave-L wave resonance, Langmuir wave-cyclotron wave resonance, and zero magnetic field. For fixed B and k z , only the phase transition at the Langmuir wave-cyclotron wave resonance corresponds to edge modes. A sufficient and necessary condition for the existence of this type of edge modes is given and verified by numerical solutions. We demonstrate that edge modes exist not only on a plasma-vacuum interface but also on more general plasma-plasma interfaces. This finding broadens the possible applications of these exotic excitations in space and laboratory plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1996

YBCO High-Temperature Superconducting Filters on M-Plane Sapphire Substrates

Since the discovery of High Temperature Superconductors (HTS) in 1986, microwave circuits have been demonstrated using HTS films on various substrates. These HTS-based circuits have proven to operate with less power loss than their metallic film counterparts at 77 K. This translates into smaller and lighter microwave circuits for space communication systems such as multiplexer filter banks. High quality HTS films have conventionally been deposited on lanthanum aluminate (LaAlO3) substrates. However, LaAlO3 has a relative dielectric constant (epsilon(sub r)) of 24. With a epsilon(sub r) approx. 9.4-11.6, sapphire (Al2O3) would be a preferable substrate for the fabrication of HTS-based components since the lower dielectric constant would permit wider microstrip lines to be used in filter design, since the lower dielectric constant would permit wider microstrip lines to be used for a given characteristic impedance (Z(sub 0)), thus lowering the insertion losses and increasing the power handling capabilities of the devices. We report on the fabrication and characterization of YBa2Cu3O(7-delta) (YBCO) on M-plane sapphire bandpass filters at 4.0 GHz. For a YBCO 'hairpin' filter, a minimum insertion loss of 0.5 dB was measured at 77 K as compared with 1.4 dB for its gold counterpart. In an 'edge-coupled' configuration, the insertion loss went down from 0.9 dB for the gold film to 0.8 dB for the YBCO film at the same temperature.

Sabataitis, J. C.↗
DOE OSTI2020

Materials Data on KNa4SnSb3 by Materials Project

KNa4SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to five Sb3- atoms to form distorted KSb5 trigonal bipyramids that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two equivalent SnSb4 tetrahedra, edges with four NaSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of K–Sb bond distances ranging from 3.49–3.72 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.20–3.55 Å. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of Na–Sb bond distances ranging from 3.15–3.26 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent NaSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.19–3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one SnSb4 tetrahedra, edges with three NaSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.28–3.68 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to one K1+, four Na1+, and two equivalent Sn4+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(V5S8)2 by Materials Project

K(V5S8)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.32 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.32 Å. There are twelve inequivalent V+3.10+ sites. In the first V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.54 Å. In the second V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the third V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.53 Å. In the fourth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the fifth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.25–2.61 Å. In the sixth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.61 Å. In the seventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.25–2.61 Å. In the eighth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.61 Å. In the ninth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. In the tenth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. In the eleventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the twelfth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four V+3.10+ atoms. In the second S2- site, S2- is bonded to four V+3.10+ atoms to form distorted edge-sharing SV4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four V+3.10+ atoms. In the sixteenth S2- site, S2- is bonded to four V+3.10+ atoms to form distorted edge-sharing SV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PrI5 by Materials Project

K2PrI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.65–4.00 Å. Pr3+ is bonded to seven I1- atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.20–3.30 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4Pr trigonal bipyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4Pr trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted edge and corner-sharing IK4Pr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuF5 by Materials Project

K2EuF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.96 Å. Eu3+ is bonded to seven F1- atoms to form distorted edge-sharing EuF7 pentagonal bipyramids. There are a spread of Eu–F bond distances ranging from 2.28–2.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing FK2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NdI5 by Materials Project

K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ac by Materials Project

K3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ac atoms to form KK8Ac4 cuboctahedra that share corners with four equivalent AcK12 cuboctahedra, corners with fourteen equivalent KK8Ac4 cuboctahedra, edges with six equivalent AcK12 cuboctahedra, edges with twelve equivalent KK8Ac4 cuboctahedra, faces with four equivalent AcK12 cuboctahedra, and faces with sixteen equivalent KK8Ac4 cuboctahedra. There are two shorter (4.39 Å) and six longer (4.48 Å) K–K bond lengths. There are two shorter (4.44 Å) and two longer (4.46 Å) K–Ac bond lengths. Ac is bonded to twelve equivalent K atoms to form AcK12 cuboctahedra that share corners with six equivalent AcK12 cuboctahedra, corners with twelve equivalent KK8Ac4 cuboctahedra, edges with eighteen equivalent KK8Ac4 cuboctahedra, faces with eight equivalent AcK12 cuboctahedra, and faces with twelve equivalent KK8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeBr5 by Materials Project

K2CeBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.60 Å. Ce3+ is bonded to seven Br1- atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.96–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeI5 by Materials Project

K2CeI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–3.89 Å. Ce3+ is bonded to seven I1- atoms to form distorted edge-sharing CeI7 pentagonal bipyramids. There are a spread of Ce–I bond distances ranging from 3.20–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Ce trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Ce trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30WO32 by Materials Project

KMg30WO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.36 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent WO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.20 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one WO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. W3+ is bonded to six O2- atoms to form WO6 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 (2.16 Å) and two longer (2.19 Å) W–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to five Mg2+ and one W3+ atom to form a mixture of edge and corner-sharing OMg5W octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.13 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to five Mg2+ and one W3+ atom to form OMg5W octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5W octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4Cl5 by Materials Project

KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All K–Cl bond lengths are 3.09 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent KCl6 octahedra, corners with three equivalent NaCl6 octahedra, edges with three equivalent KCl6 octahedra, and edges with nine NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Na–Cl bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (2.89 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5(CN2)3 by Materials Project

K5(CN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N+2.83- atoms to form face-sharing KN6 octahedra. All K–N bond lengths are 2.80 Å. In the second K1+ site, K1+ is bonded to six equivalent N+2.83- atoms to form a mixture of edge, corner, and face-sharing KN6 octahedra. The corner-sharing octahedral tilt angles are 30°. All K–N bond lengths are 2.96 Å. C4+ is bonded in a linear geometry to two equivalent N+2.83- atoms. Both C–N bond lengths are 1.24 Å. N+2.83- is bonded in a 1-coordinate geometry to five K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn3Se8 by Materials Project

K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SeK2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2AsS3 by Materials Project

KCu2AsS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.88 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.32–2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, two Cu1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, two Cu1+, and one As3+ atom. In the sixth S2- site, S2- is bonded to one K1+, three Cu1+, and one As3+ atom to form distorted edge-sharing SKCu3As trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6W by Materials Project

KMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.45 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent W atoms to form distorted MgK2Mg8W2 cuboctahedra that share corners with twelve equivalent MgK2Mg8W2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgK2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.97 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Zr by Materials Project

KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.34–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Zr2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.37 Å. There are one shorter (3.32 Å) and one longer (3.36 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. There are one shorter (2.99 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗