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DOE OSTI2020

Materials Data on K2Rh2O5 by Materials Project

K2Rh2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight equivalent O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with eight equivalent KO12 cuboctahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with eight equivalent RhO5 square pyramids, and faces with two equivalent KO12 cuboctahedra. All K–O bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent KO8 hexagonal bipyramids, faces with four equivalent KO12 cuboctahedra, faces with two equivalent KO8 hexagonal bipyramids, and faces with eight equivalent RhO5 square pyramids. There are four shorter (2.75 Å) and eight longer (3.06 Å) K–O bond lengths. Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with five equivalent RhO5 square pyramids, edges with four equivalent KO8 hexagonal bipyramids, and faces with four equivalent KO12 cuboctahedra. There is four shorter (1.98 Å) and one longer (2.00 Å) Rh–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Rh4+ atoms to form a mixture of edge and corner-sharing OK4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlF4 by Materials Project

KTlF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TlF7 pentagonal bipyramid, edges with two equivalent KF8 hexagonal bipyramids, and edges with six TlF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.59–2.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.14–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to seven F1- atoms to form TlF7 pentagonal bipyramids that share corners with five TlF7 pentagonal bipyramids, edges with three equivalent KF8 hexagonal bipyramids, and an edgeedge with one TlF7 pentagonal bipyramid. There are a spread of Tl–F bond distances ranging from 2.22–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two Tl3+ atoms to form distorted FK2Tl2 tetrahedra that share corners with six FK2Tl2 tetrahedra and edges with two equivalent FK3Tl tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tl3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form distorted FK3Tl tetrahedra that share corners with eight FK2Tl2 tetrahedra and an edgeedge with one FK3Tl tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing FK3Tl tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Tl3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se2O5 by Materials Project

K2Se2O5 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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.75–3.04 Å. In the third 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 2.80–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.92 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KF2 by Materials Project

KF2 is zeta iron carbide-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded to six equivalent F atoms to form a mixture of edge and corner-sharing KF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.59 Å) and four longer (2.71 Å) K–F bond lengths. F is bonded in a distorted trigonal planar geometry to three equivalent K atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Lightweight Thermal Protection System for Atmospheric Entry

TUFROC (Toughened Uni-piece Fibrous Reinforced Oxidation-resistant Composite) has been developed as a new thermal protection system (TPS) material for wing leading edge and nose cap applications. The composite withstands temperatures up to 1,970 K, and consists of a toughened, high-temperature surface cap and a low-thermal-conductivity base, and is applicable to both sharp and blunt leading edge vehicles. This extends the possible application of fibrous insulation to the wing leading edge and/or nose cap on a hypersonic vehicle. The lightweight system comprises a treated carbonaceous cap composed of ROCCI (Refractory Oxidation-resistant Ceramic Carbon Insulation), which provides dimensional stability to the outer mold line, while the fibrous base material provides maximum thermal insulation for the vehicle structure.

Stewart, David↗
DOE OSTI2020

Materials Data on K3Ce by Materials Project

K3Ce is Uranium Silicide-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 eight K and four equivalent Ce atoms to form KK8Ce4 cuboctahedra that share corners with twelve equivalent KK8Ce4 cuboctahedra, edges with eight equivalent KK8Ce4 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with ten equivalent KK8Ce4 cuboctahedra. There are four shorter (4.23 Å) and four longer (4.48 Å) K–K bond lengths. All K–Ce bond lengths are 4.48 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Ce atoms. All K–Ce bond lengths are 4.23 Å. Ce is bonded to twelve K atoms to form CeK12 cuboctahedra that share corners with four equivalent CeK12 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, edges with sixteen equivalent KK8Ce4 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with eight equivalent KK8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Revealing topology in metals using experimental protocols inspired by K-theory

Topological metals are conducting materials with gapless band structures and nontrivial edge-localized resonances. Their discovery has proven elusive because traditional topological classification methods require band gaps to define topological robustness. Inspired by recent theoretical developments that leverage techniques from the field of C*-algebras to identify topological metals, here, we directly observe topological phenomena in gapless acoustic crystals and realize a general experimental technique to demonstrate their topology. Specifically, we not only observe robust boundary-localized states in a topological acoustic metal, but also re-interpret a composite operator—mathematically derived from the K-theory of the problem—as a new Hamiltonian whose physical implementation allows us to directly observe a topological spectral flow and measure the topological invariants. Our observations and experimental protocols may offer insights for discovering topological behaviour across a wide array of artificial and natural materials that lack bulk band gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2O2 by Materials Project

K2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.65 Å) and two longer (2.77 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) K–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six K and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded to six K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK6O pentagonal bipyramids. The O–O bond length is 1.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MoO5 by Materials Project

K4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.85 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one MoO5 trigonal bipyramid and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.83 Å. In the fourth 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 2.77–3.14 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. In the sixth 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 2.61–2.91 Å. In the seventh 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 2.65–3.05 Å. In the eighth 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 2.72–3.07 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.27 Å. In the tenth 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 2.67–3.15 Å. In the eleventh 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 2.62–2.96 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of Mo–O bond distances ranging from 1.85–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra and edges with two equivalent KO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.86–1.96 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, a cornercorner with one KO5 square pyramid, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.85–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to six K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MoC5N6O by Materials Project

K4MoC5N6O 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 to six N3- and two equivalent O2- atoms to form distorted KN6O2 hexagonal bipyramids that share corners with two equivalent KN5O octahedra, edges with three equivalent KN6O2 hexagonal bipyramids, and edges with two equivalent KN5O octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–N bond distances ranging from 2.89–3.29 Å. There are one shorter (3.09 Å) and one longer (3.12 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing KN5O octahedra. There are a spread of K–N bond distances ranging from 2.75–3.14 Å. The K–O bond length is 3.06 Å. In the third 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 2.88–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) K–O bond lengths. Mo6+ is bonded in a single-bond geometry to one N3- atom. The Mo–N bond length is 1.83 Å. There are five 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 1.18 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. In the fourth 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 fifth 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 six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to four K1+, one Mo6+, and one O2- atom. The N–O bond length is 1.26 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded to three K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one C2+ atom. O2- is bonded in a distorted single-bond geometry to five K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CeNi2(NO2)12 by Materials Project

K5Ce(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K5Ce(NO2)12 framework. In the K5Ce(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.10–3.35 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.85 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CeCu2(NO2)12 by Materials Project

K5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one K5Ce(NO2)12 framework. In the K5Ce(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.31 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.86 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YNi2(NO2)12 by Materials Project

K5Y(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K5Y(NO2)12 framework. In the K5Y(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.08–3.35 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Pm by Materials Project

K3Pm is Uranium Silicide-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 eight K and four equivalent Pm atoms to form KK8Pm4 cuboctahedra that share corners with twelve equivalent KK8Pm4 cuboctahedra, edges with eight equivalent KK8Pm4 cuboctahedra, edges with eight equivalent PmK12 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with ten equivalent KK8Pm4 cuboctahedra. There are four shorter (4.10 Å) and four longer (4.44 Å) K–K bond lengths. All K–Pm bond lengths are 4.44 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Pm atoms. All K–Pm bond lengths are 4.10 Å. Pm is bonded to twelve K atoms to form PmK12 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, edges with eight equivalent PmK12 cuboctahedra, edges with sixteen equivalent KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with eight equivalent KK8Pm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tb by Materials Project

K3Tb is Uranium Silicide-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 eight K and four equivalent Tb atoms to form KK8Tb4 cuboctahedra that share corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eight equivalent KK8Tb4 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with ten equivalent KK8Tb4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.42 Å) K–K bond lengths. All K–Tb bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Tb atoms. All K–Tb bond lengths are 4.11 Å. Tb is bonded to twelve K atoms to form TbK12 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, edges with sixteen equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with eight equivalent KK8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Pr by Materials Project

K3Pr is Uranium Silicide-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 eight K and four equivalent Pr atoms to form KK8Pr4 cuboctahedra that share corners with twelve equivalent KK8Pr4 cuboctahedra, edges with eight equivalent KK8Pr4 cuboctahedra, edges with eight equivalent PrK12 cuboctahedra, faces with four equivalent PrK12 cuboctahedra, and faces with ten equivalent KK8Pr4 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.46 Å) K–K bond lengths. All K–Pr bond lengths are 4.46 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Pr atoms. All K–Pr bond lengths are 4.12 Å. Pr is bonded to twelve K atoms to form PrK12 cuboctahedra that share corners with four equivalent PrK12 cuboctahedra, edges with eight equivalent PrK12 cuboctahedra, edges with sixteen equivalent KK8Pr4 cuboctahedra, faces with four equivalent PrK12 cuboctahedra, and faces with eight equivalent KK8Pr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd by Materials Project

K3Nd is Uranium Silicide-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 eight K and four equivalent Nd atoms to form KK8Nd4 cuboctahedra that share corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eight equivalent KK8Nd4 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with ten equivalent KK8Nd4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.44 Å) K–K bond lengths. All K–Nd bond lengths are 4.44 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Nd atoms. All K–Nd bond lengths are 4.11 Å. Nd is bonded to twelve K atoms to form NdK12 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, edges with sixteen equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with eight equivalent KK8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CeFe2(NO2)12 by Materials Project

K5Ce(NO2)12(Fe)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four iron molecules and one K5Ce(NO2)12 framework. In the K5Ce(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.02–3.24 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.83 Å. N+2.83+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N+2.83+ atom.

36 MATERIALS SCIENCE↗