Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K edge”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2TiO3F4 by Materials Project

K2TiO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are a spread of K–F bond distances ranging from 2.62–3.27 Å. In the second K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–2.92 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbTe3 by Materials Project

K3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are three shorter (3.72 Å) and three longer (3.89 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.54 Å) and three longer (3.71 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.55 Å) and three longer (3.69 Å) K–Te bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.83 Å. Te2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing TeK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Compression behavior of the forged Ll2 compounds Al67Ti25Cr8 and Al66Ti25Mn9

The paper presents the findings of a compression study as a function of temperature from cryogenic temperatures to 1373 K at a strain rate of about 0.0001/s on forged Al67Ti25Cr8 and Al66Ti25Mn9 compounds. The creep response of these alloys is analyzed at strain rates varying from 2 x 10 to the -4th to 2 x 10 to the -7th /s at 1000 K and 1100 K. It is shown that as-cast microstructures for both compounds are dendritic, while both intermetallics forged very well with no edge cracking, with the microstructures appearing fully recrystallized. True comprehensive stress-strain diagrams determined at 1100 K as a function of nominal strain rate reveal a range of behaviors in both materials.

Brown, S. A.↗
DOE OSTI2020

Materials Data on K3TaO8 by Materials Project

K3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (2.88 Å) K–O bond lengths. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three K, one Ta, and one O atom to form distorted OK3TaO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent OK3TaO trigonal bipyramids, and an edgeedge with one OK3TaO trigonal bipyramid. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 7-coordinate geometry to one K, one Ta, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr(MoO4)2 by Materials Project

KCr(MoO4)2 crystallizes in the monoclinic C2/c 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 MoO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with two equivalent MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three equivalent CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInO3 by Materials Project

KInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All K–O bond lengths are 3.05 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. O is bonded to four equivalent K and two equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing OK4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaPdF6 by Materials Project

K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.00 Å) and eight longer (3.08 Å) K–F bond lengths. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.20 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent K, one Na, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Na, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiPdF6 by Materials Project

K2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (2.90 Å) and eight longer (2.95 Å) K–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.10 Å) Li–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent K, one Li, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Li, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4LiPd octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg14Co by Materials Project

KMg14Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Co atoms to form KMg10Co2 cuboctahedra that share corners with six equivalent KMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CoK2Mg10 cuboctahedra, edges with four equivalent MgKMg11 cuboctahedra, faces with two equivalent CoK2Mg10 cuboctahedra, and faces with four MgMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.17–3.35 Å. Both K–Co bond lengths are 3.25 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CoK2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CoK2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent KMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.34 Å. There are one shorter (3.05 Å) and one longer (3.32 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Co2 cuboctahedra, corners with four equivalent CoK2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.42 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.42 Å. The Mg–Co bond length is 3.15 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Co atom. Both Mg–Mg bond lengths are 3.27 Å. The Mg–Co bond length is 3.06 Å. In the seventh Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with six equivalent MgKMg11 cuboctahedra, edges with two equivalent KMg10Co2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one KMg10Co2 cuboctahedra, faces with three equivalent CoK2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Co is bonded to two equivalent K and ten Mg atoms to form CoK2Mg10 cuboctahedra that share corners with six equivalent CoK2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent KMg10Co2 cuboctahedra, faces with two equivalent KMg10Co2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NbO8 by Materials Project

K3NbO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, corners with four equivalent OK3NbO trigonal bipyramids, and edges with two equivalent NbO8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (2.88 Å) K–O bond lengths. Nb is bonded to eight O atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3NbO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There are four shorter (2.04 Å) and four longer (2.09 Å) Nb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three K, one Nb, and one O atom to form distorted OK3NbO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one NbO8 hexagonal bipyramid, corners with ten equivalent OK3NbO trigonal bipyramids, and an edgeedge with one OK3NbO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3CrO8 by Materials Project

K3CrO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.71–3.21 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids, corners with four equivalent OK3CrO trigonal bipyramids, and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (2.83 Å) and four longer (2.84 Å) K–O bond lengths. Cr is bonded to eight O atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3CrO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.91 Å) and four longer (1.99 Å) Cr–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one Cr, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded to three K, one Cr, and one O atom to form distorted OK3CrO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one CrO8 hexagonal bipyramid, corners with ten equivalent OK3CrO trigonal bipyramids, and an edgeedge with one OK3CrO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VO8 by Materials Project

K3VO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent VO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent VO8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (2.84 Å) K–O bond lengths. V is bonded to eight O atoms to form distorted VO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one V, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded to three K, one V, and one O atom to form distorted OK3VO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one VO8 hexagonal bipyramid, corners with ten equivalent OK3VO trigonal bipyramids, and an edgeedge with one OK3VO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KO2 by Materials Project

KO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent K and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded to five equivalent K and one O atom to form a mixture of distorted corner and edge-sharing OK5O octahedra. The corner-sharing octahedra tilt angles range from 18–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2Sb(PO4)2 by Materials Project

KLi2Sb(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with two KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of K–O bond distances ranging from 2.98–3.29 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of K–O bond distances ranging from 2.94–3.30 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.22 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six SbO6 octahedra, edges with three KO12 cuboctahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. There are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.14 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.07 Å. In the eleventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.05 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.15–2.54 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.29–2.37 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.20–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.39 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with five KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.30–2.35 Å. In the sixth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one KO12 cuboctahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with three KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to three K1+, one Li1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, one Sb3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa3 by Materials Project

KCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Ca atoms to form KCa12 cuboctahedra that share corners with four equivalent KCa12 cuboctahedra, corners with eight equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) K–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent K and eight Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with four equivalent CaK4Ca8 cuboctahedra, corners with eight equivalent KCa12 cuboctahedra, edges with twenty-four CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve CaK4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaICl by Materials Project

KNaICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form KI2Cl4 octahedra that share corners with six equivalent KI2Cl4 octahedra, edges with four equivalent KI2Cl4 octahedra, and edges with eight equivalent NaI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–I bond lengths are 3.41 Å. All K–Cl bond lengths are 3.19 Å. Na1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form NaI4Cl2 octahedra that share corners with six equivalent NaI4Cl2 octahedra, edges with four equivalent NaI4Cl2 octahedra, and edges with eight equivalent KI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. Both Na–Cl bond lengths are 3.41 Å. I1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form IK2Na4 octahedra that share corners with six equivalent IK2Na4 octahedra, edges with four equivalent IK2Na4 octahedra, and edges with eight equivalent ClK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form ClK4Na2 octahedra that share corners with six equivalent ClK4Na2 octahedra, edges with four equivalent ClK4Na2 octahedra, and edges with eight equivalent IK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(FeTe2)4 by Materials Project

K7(FeTe2)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.59 Å) and four longer (3.82 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to four equivalent Te2- atoms to form KTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with two equivalent KTe4 tetrahedra. There are two shorter (3.50 Å) and two longer (3.56 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.51–4.16 Å. Fe+2.25+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share corners with two equivalent KTe4 tetrahedra and edges with three equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and three equivalent Fe+2.25+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Fe+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa3 by Materials Project

KLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve La atoms to form KLa12 cuboctahedra that share corners with four equivalent KLa12 cuboctahedra, corners with eight equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen equivalent LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.87 Å) K–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent K and eight La atoms to form LaK4La8 cuboctahedra that share corners with twelve equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.87 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent K and eight equivalent La atoms to form LaK4La8 cuboctahedra that share corners with four equivalent LaK4La8 cuboctahedra, corners with eight equivalent KLa12 cuboctahedra, edges with twenty-four LaK4La8 cuboctahedra, faces with six equivalent KLa12 cuboctahedra, and faces with twelve LaK4La8 cuboctahedra.

36 MATERIALS SCIENCE↗