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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Soft X-ray spectral features in the Seyfert 1 Galaxy NGC4051

We report ASCA observations of NGC 4051 during the PV phase. The time averaged X-ray spectrum is not well fit by a simple power law with an iron K-emission line and shows significant absorption-edge features most probably due to O VII and O VIII and a strong soft excess. This is the first direct measurement of edges in the spectrum of this object and confirms that the X-ray spectrum of NGC 4051 is modified by a 'warm' absorbing gas. The best fit underlying power law index in the 0.4-10 keV band is 1.88. A power law modified by a warm absorber model can partly explain the apparent soft excess and qualitatively fit the SIS spectrum. However, the addition of a black body of kT approx. = 0.1 keV improves the fit considerably. The 90% upper limit on the width of the iron line is 460 eV full width at half maximum (FWHM). Applying the fluorescent iron line model from an accretion disk gives an upper limit of 20 deg for the inclination of the disk.

Mihara, Tatehiro↗
NASA NTRS1999

Multiphysics Simulation of Active Hypersonic Lip Cooling

This article describes the application of the Multidisciplinary Analysis (MDA) solver, Spectrum, in analyzing a hydrogen-cooled hypersonic cowl leading-edge structure. Spectrum, a multiphysics simulation code based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling, as well as the interactions between these disciplines. Fluid-solid-thermal interactions in a hydrogen impingement-cooled leading edge are predicted using Spectrum. Two- and semi-three-dimensional models are considered for a leading edge impingement coolant, concept under either specified external heat flux or aerothermodynamic heating from a Mach 5 external flow interaction. The solution accuracy is demonstrated from mesh refinement analysis. With active cooling, the leading edge surface temperature is drastically reduced from 1807 K of the adiabatic condition to 418 K. The internal coolant temperature profile exhibits a sharp gradient near channel/solid interface. Results from two different cooling channel configurations are also presented to illustrate the different behavior of alternative active cooling schemes.

Melis, Matthew E.↗
NASA NTRS2001

Novel Multiplexing Technique for Detector and Mixer Arrays

Future submillimeter and far-infrared space telescopes will require large-format (many 1000's of elements) imaging detector arrays to perform state-of-the-art astronomical observations. A crucial issue related to a focal plane array is a readout scheme which is compatible with large numbers of cryogenically-cooled (typically < 1 K) detectors elements. When the number of elements becomes of the order of thousands, the physical layout for individual readout amplifiers becomes nearly impossible to realize for practical systems. Another important concern is the large number of wires leading to a 0.1-0.3 K platform. In the case of superconducting transition edge sensors (TES), a scheme for time-division multiplexing of SQUID read-out amplifiers has been recently demonstrated. In this scheme the number of SQUIDs is equal to the number (N) of the detectors, but only one SQUID is turned on at a time. The SQUIDs are connected in series in each column of the array, so the number of wires leading to the amplifiers can be reduced, but it is still of the order of N. Another approach uses a frequency domain multiplexing scheme of the bolometer array. The bolometers are biased with ac currents whose frequencies are individual for each element and are much higher than the bolometer bandwidth. The output signals are connected in series in a summing loop which is coupled to a single SQUID amplifier. The total number of channels depends on the ratio between the SQUID bandwidth and the bolometer bandwidth and can be at least 100 according to the authors. An important concern about this technique is a contribution of the out-of-band Johnson noise which multiplies by factor N(exp 1/2) for each frequency channel. We propose a novel solution for large format arrays based on the Hadamard transform coding technique which requires only one amplifier to read out the entire array of potentially many 1000's of elements and uses approximately 10 wires between the cold stage and room temperature electronics. This can significantly reduce the complexity of the readout circuits.

Karasik, Boris S.↗
NASA NTRS2001

Wave Activity in Europa's Wake: Implications for Ion Pickup

Intense wave power at frequencies near and below the cyclotron frequencies of heavy ions was detected in Europa's wake during the E11 and E15 flybys. The fluctuations are mainly transverse to the background magnetic field. Wave characteristics indicate that they are ion cyclotron waves driven by positively charged pickup ions. In both flybys there is evidence, derived from the wave polarization, for pickup of negatively charged chlorine ions. When the moon is near the center of the Jovian current sheet, the pickup rate inferred for the E15 flyby is larger than that for the E11 flyby, when the moon is outside the Jovian current sheet. The wave power does not provide exact pickup density values because the waves are observed in regions where their growth has not yet fully developed. At the edges of the wake region, low-frequency (< K+ gyrofrequency) magnetohydrodynamic waves are also present. We identify magnetic field signatures that are reminiscent of interchange/ballooning of mass-loaded flux tubes from the wake/pickup region expanding into ambient medium that is less dense.

Volwerk, M.↗
NASA NTRS2001

Microelectromechanical Systems (MEMS) Actuator for Reconfigurable Patch Antenna Demonstrated

A microstrip patch antenna with two contact actuators along the radiating edges for frequency reconfiguration was demonstrated at K-band frequencies. The layout of the antenna is shown in the following figure. This antenna has the following advantages over conventional semiconductor varactor-diode-tuned patch antennas: 1. By eliminating the semiconductor diode and its nonlinear I-V characteristics, the antenna minimizes intermodulation signal distortion. This is particularly important in digital wireless systems, which are sensitive to intersymbol interference caused by intermodulation products. 2. Because the MEMS actuator is an electrostatic device, it does not draw any current during operation and, hence, requires a negligible amount of power for actuation. This is an important advantage for hand-held, battery-operated, portable wireless systems since the battery does not need to be charged frequently. 3. The MEMS actuator does not require any special epitaxial layers as in the case of diodes and, hence, is cost effective.

Simons, Rainee N.↗
DOE OSTI2020

Materials Data on K3BiO4 by Materials Project

K3BiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO5 trigonal bipyramids, corners with two equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, edges with two equivalent BiO5 trigonal bipyramids, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.64–2.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. Bi5+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent KO5 trigonal bipyramids, edges with two equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi5+ atom. In the second O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the third O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5C4Br by Materials Project

K5C4Br is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.19 Å. The K–Br bond length is 3.30 Å. In the second K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.18 Å. The K–Br bond length is 3.29 Å. In the third K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.20 Å. The K–Br bond length is 3.28 Å. In the fourth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.18 Å. The K–Br bond length is 3.26 Å. In the fifth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. In the sixth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.17 Å. The K–Br bond length is 3.30 Å. In the seventh K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.02–3.19 Å. The K–Br bond length is 3.28 Å. In the eighth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.28 Å. In the ninth K1+ site, K1+ is bonded to five C1- and one Br1- atom to form a mixture of edge and corner-sharing KC5Br octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–C bond distances ranging from 3.01–3.17 Å. The K–Br bond length is 3.27 Å. In the tenth K1+ site, K1+ is bonded to four C1- and two Br1- atoms to form a mixture of edge and corner-sharing KC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–C bond distances ranging from 3.15–3.18 Å. Both K–Br bond lengths are 3.17 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth C1- site, C1- is bonded to six K1+ atoms to form CK6 octahedra that share a cornercorner with one BrK6 octahedra, corners with five CK6 octahedra, edges with three BrK6 octahedra, and edges with nine CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Br1- site, Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share corners with two equivalent BrK6 octahedra, corners with four CK6 octahedra, and edges with twelve CK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbS4 by Materials Project

K3SbS4 crystallizes in the orthorhombic Cmc2_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 3.17–3.79 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with seven equivalent KS6 pentagonal pyramids, corners with two equivalent SbS4 tetrahedra, edges with three equivalent KS6 pentagonal pyramids, and edges with two equivalent SbS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with four equivalent KS6 pentagonal pyramids and edges with four equivalent KS6 pentagonal pyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one Sb5+ atom to form distorted corner-sharing SK4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb3 by Materials Project

Rb3K is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent K atoms to form RbK4Rb8 cuboctahedra that share corners with twelve equivalent RbK4Rb8 cuboctahedra, edges with eight equivalent KRb12 cuboctahedra, edges with sixteen equivalent RbK4Rb8 cuboctahedra, faces with four equivalent KRb12 cuboctahedra, and faces with fourteen equivalent RbK4Rb8 cuboctahedra. All Rb–Rb bond lengths are 4.96 Å. All Rb–K bond lengths are 4.96 Å. K is bonded to twelve equivalent Rb atoms to form KRb12 cuboctahedra that share corners with twelve equivalent KRb12 cuboctahedra, edges with twenty-four equivalent RbK4Rb8 cuboctahedra, faces with six equivalent KRb12 cuboctahedra, and faces with twelve equivalent RbK4Rb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTm by Materials Project

KTm is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Tm atoms to form KK6Tm6 cuboctahedra that share corners with eighteen equivalent KK6Tm6 cuboctahedra, edges with six equivalent KK6Tm6 cuboctahedra, edges with twelve equivalent TmK6Tm6 cuboctahedra, faces with eight equivalent KK6Tm6 cuboctahedra, and faces with twelve equivalent TmK6Tm6 cuboctahedra. All K–K bond lengths are 3.60 Å. All K–Tm bond lengths are 4.14 Å. Tm is bonded to six equivalent K and six equivalent Tm atoms to form TmK6Tm6 cuboctahedra that share corners with eighteen equivalent TmK6Tm6 cuboctahedra, edges with six equivalent TmK6Tm6 cuboctahedra, edges with twelve equivalent KK6Tm6 cuboctahedra, faces with eight equivalent TmK6Tm6 cuboctahedra, and faces with twelve equivalent KK6Tm6 cuboctahedra. All Tm–Tm bond lengths are 3.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8La(PSe4)4 by Materials Project

K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.63 Å. In the second K1+ site, K1+ is bonded to eight Se+1.94- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, an edgeedge with one LaSe8 hexagonal bipyramid, and edges with four equivalent PSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.45–3.94 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.94- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.72 Å. La3+ is bonded to eight Se+1.94- atoms to form distorted LaSe8 hexagonal bipyramids that share edges with two equivalent KSe8 hexagonal bipyramids and edges with four equivalent PSe4 tetrahedra. All La–Se bond lengths are 3.17 Å. P5+ is bonded to four Se+1.94- atoms to form PSe4 tetrahedra that share an edgeedge with one LaSe8 hexagonal bipyramid and edges with two equivalent KSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. There are four inequivalent Se+1.94- sites. In the first Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se+1.94- site, Se+1.94- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the third Se+1.94- site, Se+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se+1.94- site, Se+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5SnAs3 by Materials Project

K5SnAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra, corners with five KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.33–3.40 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent KAs4 tetrahedra, corners with five equivalent SnAs4 tetrahedra, and edges with two KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.56 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.43–3.92 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.65 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.58 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with eight KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4LiH3(SO4)4 by Materials Project

K4LiH3(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.21 Å. In the third K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LuSbO7 by Materials Project

K2LuSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent LuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.74 Å) and four longer (3.14 Å) K–O bond lengths. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–49°. There are two shorter (2.18 Å) and four longer (2.21 Å) Lu–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent LuO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Lu, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCl by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ErSbO7 by Materials Project

K2ErSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PO3F by Materials Project

K2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. The K–F bond length is 2.81 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form distorted KO7F hexagonal bipyramids that share corners with six equivalent KO7F hexagonal bipyramids, corners with two equivalent PO3F tetrahedra, edges with two equivalent KO7F hexagonal bipyramids, and edges with three equivalent PO3F tetrahedra. There are a spread of K–O bond distances ranging from 2.92–3.07 Å. The K–F bond length is 2.72 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO7F hexagonal bipyramids and edges with three equivalent KO7F hexagonal bipyramids. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗