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DOE OSTI2020

Materials Data on K2LiP3HO9 by Materials Project

K2LiP3HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with two PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. Li1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO8 hexagonal bipyramids, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ and one Li1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Experimental studies of trailing-edge conditions on an oscillating airfoil at frequency parameters of up to one

This paper describes an investigation to find the range of reduced frequencies over which the classical Kutta-Joukowsky condition is valid and the nature of deviations beyond this range. An NACA 64A010 airfoil with a 15-cm chord is supported between the side walls of a 25-cm x 35-cm low-speed wind tunnel and oscillated over reduced frequencies ranging from 0.05 to 1.2. The experimentally determined loading near the trailing edge is measured and compared with unsteady incompressible small-disturbance theory. Experimental data are obtained both with and without a boundary-layer trip. It is observed that application of the Kutta-Joukowsky condition in the theoretical analysis is valid below a reduced frequency of about 0.6 in predicting the loading in the trailing-edge region. At reduced frequencies beyond 0.8, the predicted results underestimate the measured loading near the trailing edge, and the deviations increase further with reduced frequency. Similarly, the experimental phase angle of the loading in the trailing-edge region agrees reasonably with the linear theory up to k = 0.8 but lags the predicted value beyond k = 0.8.

Satyanarayana, B.↗

NASA NTRS1982

Far-infrared rotational emission by carbon monoxide

Accurate theoretical collisional excitation rates are used to determine the emissivities of CO rotational lines for an H2 molecule content of at least 10,000/cu cm, temperature in the range 100-3000 K, and J not more than 60 under the assumption that the lines are optically thin. An approximate analytic expression for the emissivities which is valid in this region is obtained. Population inversions in the lower rotational levels occur for densities of molecular H2 around 1000-100,000/cu cm and temperatures T not more than about 50 K provided photon trapping is unimportant. Interstellar shocks observed edge-on are a potential source of weak millimeter-wave CO maser emission.

Mckee, C. F.↗

NASA NTRS1990

Photophysics of poly(2,3,4,5,6-pentafluoro styrene) film

The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence-kinetics of poly(2,3,4,5,6-pentafluoro styrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the high energy conformer to the lower energy conformer is estimated to be E/hc = 27 + or - 7/cm. Electronic energy migration is not evident in this polymer.

O'Connor, Donald B.↗

NASA NTRS1993

Superconducting microstrip antennas - An experimental comparison of two feeding methods

The recent discovery of high-temperature superconductors (HTSs) has generated a substantial amount of interest in microstrip antenna applications. However, the high permittivity of substrates compatible with HTS causes difficulty in feeding such antennas because of the high patch edge impedance. Two methods for feeding HTS microstrip antennas at K- and Ka-band are examined. Superconducting microstrip antennas that are directly coupled and gap-coupled to a microstrip transmission line have been designed and fabricated on lanthanum aluminate substrates using Y-Ba-Cu-O superconducting thin films. Measurements from these antennas, including input impedance, bandwidth, efficiency, and patterns, are presented and compared with published models. The measured results demonstrate that usable antennas can be constructed using either of these architectures, although the antennas suffer from narrow bandwidths. In each case, the HTS antenna shows a substantial improvement over an identical antenna made with normal metals.

Richard, M. A.↗

NASA NTRS2002

Atomic Data for the K-Vacancy States of Fe XXIV

As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line wavelengths, radiative and Auger rates; (ii) inner-shell electron impact excitation rates and (iii) fine structure inner-shell photoionization cross sections. The calculations of energy levels and radiative and Auger rates have involved a detailed study of orbital representations, core relaxation, configuration interaction, relativistic corrections, cancellation effects and semi-empirical corrections. It is shown that a formal treatment of the Breit interaction is essential to render the important magnetic correlations that take part in the decay pathways of this ion. As a result, the accuracy of the present A-values is firmly ranked at better than 10% while that of the Auger rates at only 15%. The calculations of collisional excitation and photoionization cross sections take into account the effects of radiation and spectator Auger dampings. In the former, these effects cause significant attenuation of resonances leading to a good agreement with a simpler method where resonances are excluded. In the latter, resonances converging to the K threshold display symmetric profiles of constant width that causes edge smearing.

Bautista, M. A.↗

NASA NTRS2003

Atomic Data for the K-vacancy States of Fe XXIV

Bautista, M. A.↗

NASA NTRS1993

Superconducting Microstrip Antennas: An Experimental Comparison of Two Feeding Methods

The recent discovery of high-temperature superconductors (HTSs) has generated a substantial amount of interest in microstrip antenna applications. However, the high permittivity of substrates compatible with HTS causes difficulty in feeding such antennas because of the high patch edge impedance. Two methods for feeding HTS microstrip antennas at K- and Ka-band are examined. Superconducting microstrip antennas that are directly coupled and gas-coupled to a microstrip transmission line have been designed and fabricated on lanthanum aluminate substrates using Y-Ba-Cu-O superconducting thin films. Measurements from these antennas, including input impedance, bandwidth, efficiency, and patterns, are presented and compared with published models. The measured results demonstrate that usable antennas can be constructed using either of these architectures, although the antennas suffer from narrow bandwidths. In each case, the HTS antenna shows a substantial improvement over an identical antenna made with normal metals

Richard, Mark A.↗

DOE OSTI2020

Materials Data on KTcO2 by Materials Project

KTcO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form edge-sharing KO6 octahedra. There are four shorter (2.59 Å) and two longer (2.87 Å) K–O bond lengths. Tc3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Tc–O bond lengths are 2.05 Å. O2- is bonded to three equivalent K1+ and two equivalent Tc3+ atoms to form a mixture of distorted edge and corner-sharing OK3Tc2 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCu2H2(SO5)2 by Materials Project

KCu2H2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are six shorter (2.82 Å) and two longer (2.96 Å) K–O bond lengths. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cu+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Mo6H2Cl14O by Materials Project

K2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent MoCl5 square pyramids, corners with two equivalent MoCl5 trigonal bipyramids, and edges with two equivalent KCl6 pentagonal pyramids. There are a spread of K–Cl bond distances ranging from 3.19–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.49 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.57 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.43–2.60 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.42–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form distorted MoCl5 trigonal bipyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.48–3.01 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.13 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.07 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K5In4(Ge3As7)2 by Materials Project

K5In4(Ge3As7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.49–3.76 Å. In the second K1+ site, K1+ is bonded to six As+2.93- atoms to form distorted KAs6 octahedra that share corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs6 octahedra, and edges with four equivalent InAs4 tetrahedra. There are two shorter (3.29 Å) and four longer (3.53 Å) K–As bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.40–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share corners with four InAs4 tetrahedra and edges with two equivalent KAs6 octahedra. There are a spread of In–As bond distances ranging from 2.65–2.75 Å. In the second In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share a cornercorner with one KAs6 octahedra and corners with four InAs4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are two shorter (2.52 Å) and one longer (2.54 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ge–As bond lengths. There are seven inequivalent As+2.93- sites. In the first As+2.93- site, As+2.93- is bonded in a 6-coordinate geometry to three K1+, one In3+, and two equivalent Ge4+ atoms. In the second As+2.93- site, As+2.93- is bonded to two equivalent K1+, two equivalent In3+, and one Ge4+ atom to form distorted AsK2In2Ge trigonal bipyramids that share corners with six AsK3In3 octahedra, corners with four equivalent AsK2Ge3 square pyramids, an edgeedge with one AsK2Ge3 square pyramid, and edges with two equivalent AsK2In2Ge trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–68°. In the third As+2.93- site, As+2.93- is bonded to two equivalent K1+ and three Ge4+ atoms to form distorted AsK2Ge3 square pyramids that share corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and an edgeedge with one AsK2In2Ge trigonal bipyramid. In the fourth As+2.93- site, As+2.93- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent As+2.93- atoms. Both As–As bond lengths are 2.54 Å. In the fifth As+2.93- site, As+2.93- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and two equivalent As+2.93- atoms. In the sixth As+2.93- site, As+2.93- is bonded to three K1+ and three In3+ atoms to form AsK3In3 octahedra that share corners with three AsK3In3 octahedra, corners with two equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3In3 octahedra, and a faceface with one AsK3InGe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh As+2.93- site, As+2.93- is bonded to three K1+, one In3+, and two equivalent Ge4+ atoms to form distorted AsK3InGe2 octahedra that share corners with two equivalent AsK3In3 octahedra, corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and a faceface with one AsK3In3 octahedra. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K4VP2S9 by Materials Project

K4VP2S9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with seven KS8 hexagonal bipyramids, a cornercorner with one PS4 tetrahedra, corners with two equivalent VS5 trigonal bipyramids, edges with three PS4 tetrahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of K–S bond distances ranging from 3.20–3.60 Å. In the second K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with seven KS8 hexagonal bipyramids, a cornercorner with one PS4 tetrahedra, corners with two equivalent VS5 trigonal bipyramids, edges with three PS4 tetrahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of K–S bond distances ranging from 3.20–3.57 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.63 Å. V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with four KS8 hexagonal bipyramids, edges with two KS8 hexagonal bipyramids, and edges with two PS4 tetrahedra. There are one shorter (2.13 Å) and four longer (2.37 Å) V–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three KS8 hexagonal bipyramids, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three KS8 hexagonal bipyramids, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to three K1+, one V4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to three K1+, one V4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one V4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one V4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted square pyramidal geometry to four K1+ and one V4+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3AgSn3Se8 by Materials Project

K3AgSn3Se8 crystallizes in the tetragonal P4/nbm 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 four shorter (3.40 Å) and four longer (3.58 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.59 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.66 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 6-coordinate geometry to four K1+, one Ag1+, 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 edge and corner-sharing SeK2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2CaPrO4 by Materials Project

K2CaPrO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.80 Å) and four longer (2.84 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) K–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.40 Å) and four longer (2.45 Å) Ca–O bond lengths. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.36 Å) and four longer (2.44 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, two equivalent Ca2+, and one Pr4+ atom to form a mixture of edge and corner-sharing OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three K1+, one Ca2+, and two equivalent Pr4+ atoms to form OK3CaPr2 octahedra that share corners with six equivalent OK3CaPr2 octahedra and edges with twelve OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2TeSe3 by Materials Project

K2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of K–Se bond distances ranging from 3.37–3.40 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of K–Se bond distances ranging from 3.39–3.83 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Te–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second Se2- site, Se2- is bonded to five K1+ and one Te4+ atom to form SeK5Te octahedra that share corners with four equivalent SeK5Te octahedra, corners with two equivalent SeK4Te square pyramids, edges with four equivalent SeK5Te octahedra, and edges with three equivalent SeK4Te square pyramids. The corner-sharing octahedra tilt angles range from 10–15°. In the third Se2- site, Se2- is bonded to four K1+ and one Te4+ atom to form SeK4Te square pyramids that share corners with two equivalent SeK5Te octahedra, corners with two equivalent SeK4Te square pyramids, edges with three equivalent SeK5Te octahedra, and edges with two equivalent SeK4Te square pyramids. The corner-sharing octahedra tilt angles range from 5–87°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K4NaCl5 by Materials Project

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.12–3.26 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.11–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.99 Å) and two longer (3.00 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second Cl1- site, Cl1- is bonded to four K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KSrMg6 by Materials Project

KSrMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to two equivalent Sr and ten Mg atoms to form distorted KSr2Mg10 cuboctahedra that share corners with four equivalent SrK2Mg10 cuboctahedra, corners with six equivalent KSr2Mg10 cuboctahedra, edges with two equivalent SrK2Mg10 cuboctahedra, faces with two equivalent KSr2Mg10 cuboctahedra, and faces with two equivalent SrK2Mg10 cuboctahedra. Both K–Sr bond lengths are 3.81 Å. There are a spread of K–Mg bond distances ranging from 3.45–3.54 Å. Sr is bonded to two equivalent K and ten Mg atoms to form distorted SrK2Mg10 cuboctahedra that share corners with four equivalent KSr2Mg10 cuboctahedra, corners with six equivalent SrK2Mg10 cuboctahedra, edges with two equivalent KSr2Mg10 cuboctahedra, faces with two equivalent KSr2Mg10 cuboctahedra, and faces with two equivalent SrK2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.45–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, two equivalent Sr, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.46 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent K, two equivalent Sr, and four Mg atoms. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and six Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and six Mg atoms.

36 MATERIALS SCIENCE↗