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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on KYb3 by Materials Project

KYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Yb atoms to form KYb12 cuboctahedra that share corners with four equivalent KYb12 cuboctahedra, corners with eight equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen equivalent YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.07 Å) K–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent K and eight Yb atoms to form YbK4Yb8 cuboctahedra that share corners with twelve equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.07 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent K and eight equivalent Yb atoms to form YbK4Yb8 cuboctahedra that share corners with four equivalent YbK4Yb8 cuboctahedra, corners with eight equivalent KYb12 cuboctahedra, edges with twenty-four YbK4Yb8 cuboctahedra, faces with six equivalent KYb12 cuboctahedra, and faces with twelve YbK4Yb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ti2O7 by Materials Project

K6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six 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 2.70–3.16 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the third 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 2.69–3.21 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 2.72–3.23 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–3.02 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 2.71–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2UTe3 by Materials Project

K2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of K–Te bond distances ranging from 3.45–3.75 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (3.40 Å) and four longer (3.70 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with six KTe6 octahedra, edges with six KTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are two shorter (3.45 Å) and four longer (3.49 Å) K–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six KTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (3.09 Å) and two longer (3.10 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sr by Materials Project

K3Sr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sr atoms to form KK8Sr4 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with fourteen equivalent KK8Sr4 cuboctahedra, edges with six equivalent SrK12 cuboctahedra, edges with twelve equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with sixteen equivalent KK8Sr4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.57–4.64 Å. There are two shorter (4.59 Å) and two longer (4.60 Å) K–Sr bond lengths. Sr is bonded to twelve equivalent K atoms to form SrK12 cuboctahedra that share corners with six equivalent SrK12 cuboctahedra, corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eighteen equivalent KK8Sr4 cuboctahedra, faces with eight equivalent SrK12 cuboctahedra, and faces with twelve equivalent KK8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Br4Cl by Materials Project

K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of edge and corner-sharing KBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of K–Br bond distances ranging from 3.32–3.36 Å. The K–Cl bond length is 3.27 Å. In the second K1+ site, K1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.32 Å. Both K–Cl bond lengths are 3.33 Å. Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share a cornercorner with one ClK6 octahedra, corners with five equivalent BrK6 octahedra, edges with three equivalent ClK6 octahedra, and edges with nine equivalent BrK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with two equivalent ClK6 octahedra, corners with four equivalent BrK6 octahedra, and edges with twelve equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd3 by Materials Project

KNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Nd atoms to form KNd12 cuboctahedra that share corners with four equivalent KNd12 cuboctahedra, corners with eight equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen equivalent NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.83 Å) K–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent K and eight Nd atoms to form NdK4Nd8 cuboctahedra that share corners with twelve equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent K and eight equivalent Nd atoms to form distorted NdK4Nd8 cuboctahedra that share corners with four equivalent NdK4Nd8 cuboctahedra, corners with eight equivalent KNd12 cuboctahedra, edges with twenty-four NdK4Nd8 cuboctahedra, faces with six equivalent KNd12 cuboctahedra, and faces with twelve NdK4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPm3 by Materials Project

KPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Pm atoms to form KPm12 cuboctahedra that share corners with four equivalent KPm12 cuboctahedra, corners with eight equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen equivalent PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.81 Å) K–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent K and eight Pm atoms to form PmK4Pm8 cuboctahedra that share corners with twelve equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.81 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent K and eight equivalent Pm atoms to form distorted PmK4Pm8 cuboctahedra that share corners with four equivalent PmK4Pm8 cuboctahedra, corners with eight equivalent KPm12 cuboctahedra, edges with twenty-four PmK4Pm8 cuboctahedra, faces with six equivalent KPm12 cuboctahedra, and faces with twelve PmK4Pm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm3 by Materials Project

KSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sm atoms to form KSm12 cuboctahedra that share corners with four equivalent KSm12 cuboctahedra, corners with eight equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen equivalent SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.80 Å) K–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent K and eight Sm atoms to form SmK4Sm8 cuboctahedra that share corners with twelve equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.80 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent K and eight equivalent Sm atoms to form distorted SmK4Sm8 cuboctahedra that share corners with four equivalent SmK4Sm8 cuboctahedra, corners with eight equivalent KSm12 cuboctahedra, edges with twenty-four SmK4Sm8 cuboctahedra, faces with six equivalent KSm12 cuboctahedra, and faces with twelve SmK4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4BeAs2 by Materials Project

K4BeAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.44 Å. In the second K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.50 Å) K–As bond lengths. Be2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Be–As bond lengths are 2.09 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Au3 by Materials Project

K2Au3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of K–Au bond distances ranging from 3.43–3.99 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight equivalent K and four equivalent Au atoms to form a mixture of distorted face and edge-sharing AuK8Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six equivalent K and four Au atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sr(SiO3)3 by Materials Project

K4SrSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–O bond distances ranging from 2.60–2.97 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent SrO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent KO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with four KO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗