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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

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

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on K2Cd3SnAs4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2021

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbSb by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5As4 by Materials Project

K5As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.38–3.78 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the third K1+ site, K1+ is bonded to six As+1.25- atoms to form edge-sharing KAs6 octahedra. There are a spread of K–As bond distances ranging from 3.29–3.50 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.34–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.39–3.78 Å. There are four inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. The As–As bond length is 2.46 Å. In the third As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. In the fourth As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb by Materials Project

K3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Nb atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with sixteen KK4Nb4 cuboctahedra, edges with four equivalent NbK12 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, and faces with six equivalent KK4Nb4 cuboctahedra. All K–K bond lengths are 4.05 Å. All K–Nb bond lengths are 4.05 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Nb atoms to form KK8Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with twenty KK4Nb4 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, faces with four equivalent KK8Nb4 cuboctahedra, and faces with six equivalent NbK12 cuboctahedra. All K–Nb bond lengths are 4.19 Å. Nb is bonded to twelve K atoms to form NbK12 cuboctahedra that share corners with four equivalent NbK12 cuboctahedra, corners with twenty-four KK4Nb4 cuboctahedra, edges with eight equivalent KK4Nb4 cuboctahedra, edges with eight equivalent NbK12 cuboctahedra, faces with four equivalent NbK12 cuboctahedra, and faces with six equivalent KK8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta by Materials Project

K3Ta is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ta atoms to form distorted KK4Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with sixteen KK4Ta4 cuboctahedra, edges with four equivalent TaK12 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, and faces with six equivalent KK4Ta4 cuboctahedra. All K–K bond lengths are 4.00 Å. All K–Ta bond lengths are 4.00 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ta atoms to form KK8Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with twenty KK4Ta4 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, faces with four equivalent KK8Ta4 cuboctahedra, and faces with six equivalent TaK12 cuboctahedra. All K–Ta bond lengths are 4.11 Å. Ta is bonded to twelve K atoms to form TaK12 cuboctahedra that share corners with four equivalent TaK12 cuboctahedra, corners with twenty-four KK4Ta4 cuboctahedra, edges with eight equivalent KK4Ta4 cuboctahedra, edges with eight equivalent TaK12 cuboctahedra, faces with four equivalent TaK12 cuboctahedra, and faces with six equivalent KK8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Mn atoms to form distorted KK4Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with sixteen KK4Mn4 cuboctahedra, edges with four equivalent MnK12 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, and faces with six equivalent KK4Mn4 cuboctahedra. All K–K bond lengths are 4.08 Å. All K–Mn bond lengths are 4.08 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mn atoms to form KK8Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with twenty KK4Mn4 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, faces with four equivalent KK8Mn4 cuboctahedra, and faces with six equivalent MnK12 cuboctahedra. All K–Mn bond lengths are 4.20 Å. Mn is bonded to twelve K atoms to form MnK12 cuboctahedra that share corners with four equivalent MnK12 cuboctahedra, corners with twenty-four KK4Mn4 cuboctahedra, edges with eight equivalent KK4Mn4 cuboctahedra, edges with eight equivalent MnK12 cuboctahedra, faces with four equivalent MnK12 cuboctahedra, and faces with six equivalent KK8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4SnO3 by Materials Project

K4SnO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.79 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three equivalent KO4 tetrahedra, edges with two equivalent KO5 square pyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.69–2.82 Å. In the fourth K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.89 Å. Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 18–72°. In the third O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 18–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPb2 by Materials Project

KPb2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Pb atoms. There are nine shorter (3.96 Å) and three longer (4.00 Å) K–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent K and six equivalent Pb atoms to form a mixture of face, edge, and corner-sharing PbK6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.39 Å. In the second Pb site, Pb is bonded to six equivalent K and six Pb atoms to form a mixture of face, edge, and corner-sharing PbK6Pb6 cuboctahedra. There are two shorter (3.35 Å) and two longer (3.40 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2 by Materials Project

KNa2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Na atoms. There are three shorter (4.56 Å) and one longer (4.58 Å) K–K bond lengths. There are nine shorter (4.37 Å) and three longer (4.38 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent K and six equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. All Na–Na bond lengths are 3.74 Å. In the second Na site, Na is bonded to six equivalent K and six Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.73 Å) Na–Na bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InP3 by Materials Project

K6InP3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four P3- atoms. The K–K bond length is 3.43 Å. There are a spread of K–P bond distances ranging from 3.29–3.68 Å. In the second K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.24–3.46 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four P3- atoms. The K–K bond length is 3.39 Å. There are a spread of K–P bond distances ranging from 3.33–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.29–3.60 Å. In the fifth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.43–3.50 Å. In the sixth K1+ site, K1+ is bonded in a distorted trigonal planar geometry to one K1+ and three P3- atoms. There are a spread of K–P bond distances ranging from 3.35–3.47 Å. In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.55–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ti by Materials Project

K3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ti atoms to form distorted KK4Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with sixteen KK4Ti4 cuboctahedra, edges with four equivalent TiK12 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, and faces with six equivalent KK4Ti4 cuboctahedra. All K–K bond lengths are 4.16 Å. All K–Ti bond lengths are 4.16 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with twenty KK4Ti4 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, faces with four equivalent KK8Ti4 cuboctahedra, and faces with six equivalent TiK12 cuboctahedra. All K–Ti bond lengths are 4.23 Å. Ti is bonded to twelve K atoms to form TiK12 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with twenty-four KK4Ti4 cuboctahedra, edges with eight equivalent KK4Ti4 cuboctahedra, edges with eight equivalent TiK12 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with six equivalent KK8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3FeF3 by Materials Project

K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HfO2F5 by Materials Project

K2HfO2F5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to one O and six F atoms to form distorted KOF6 pentagonal bipyramids that share corners with four equivalent HfO2F5 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.63–2.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent O and five F atoms. There are one shorter (2.84 Å) and one longer (3.14 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.80 Å. Hf is bonded to two equivalent O and five F atoms to form distorted HfO2F5 pentagonal bipyramids that share corners with four equivalent KOF6 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to three K atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.42 Å. There are five inequivalent F sites. In the first F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one K and one Hf atom. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom. In the fourth F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC4N3 by Materials Project

K(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one K(CN)3 ribbon oriented in the (1, 0, 0) direction. In the K(CN)3 ribbon, K1+ is bonded to seven N3- atoms to form a mixture of distorted face and edge-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.88–3.09 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗