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DOE OSTI2020

Materials Data on K4PbO4 by Materials Project

K4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent KO5 square pyramids, corners with three equivalent PbO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three equivalent KO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–2.88 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 square pyramids that share a cornercorner with one PbO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, corners with two equivalent KO4 trigonal pyramids, edges with two equivalent KO5 square pyramids, edges with two equivalent PbO4 tetrahedra, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–2.98 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 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent KO5 square pyramids, corners with four equivalent PbO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.67–2.72 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 15–18°. In the second O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–28°. In the third O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AgI3 by Materials Project

K2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with three equivalent KI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven KI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of K–I bond distances ranging from 3.52–3.83 Å. In the second K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with seven KI7 pentagonal bipyramids, edges with seven KI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent KI7 pentagonal bipyramids. There are a spread of K–I bond distances ranging from 3.63–3.78 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent KI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven KI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.91 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 23–57°. In the third I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 52–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnN4 by Materials Project

K2ZnN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 pentagonal pyramids that share corners with two equivalent ZnN4 tetrahedra, edges with six KN6 pentagonal pyramids, and edges with two equivalent ZnN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.75–3.06 Å. In the second K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 pentagonal pyramids that share corners with four equivalent ZnN4 tetrahedra, edges with six KN6 pentagonal pyramids, and an edgeedge with one ZnN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.13 Å. Zn2+ is bonded to four N1- atoms to form ZnN4 tetrahedra that share corners with six KN6 pentagonal pyramids and edges with three KN6 pentagonal pyramids. There are a spread of Zn–N bond distances ranging from 1.92–1.97 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the second N1- site, N1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Zn2+ atom. In the fourth N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4PbO3 by Materials Project

K4PbO3 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 distorted trigonal planar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.81 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three equivalent KO4 tetrahedra, edges with two equivalent KO5 square pyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.91 Å. In the fourth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.71 Å. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 17–72°. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 10–72°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 10–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cu5O4 by Materials Project

K3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. In the second K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.81 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form edge-sharing KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.69–2.81 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Cu1+ atoms to form distorted OK4Cu2 octahedra that share corners with two equivalent OK2Cu3 trigonal bipyramids and an edgeedge with one OK4Cu2 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Cu1+ atoms. In the third O2- site, O2- is bonded to two K1+ and three Cu1+ atoms to form distorted corner-sharing OK2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–71°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K by Materials Project

K is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing KK6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (4.27 Å) and four longer (4.35 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TiO4 by Materials Project

K4TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.71–2.91 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 2.70–3.10 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two equivalent KO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.72 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. All Ti–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five 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 four K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to five K1+ and one Ti4+ atom to form distorted edge-sharing OK5Ti octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiInAs2 by Materials Project

K2LiInAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.44–3.52 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.61 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent InAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.81 Å) and two longer (2.83 Å) Li–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one InAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.74 Å) and two longer (2.75 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2O by Materials Project

K2O is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.83 Å. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.77 Å. O2- is bonded to seven K1+ atoms to form a mixture of distorted edge and corner-sharing OK7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NdH6(C2O5)3 by Materials Project

K3NdH6(C2O5)3 crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.15 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 2.74–3.24 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Nd3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SO3 by Materials Project

K2SO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.14 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted edge-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnC4O9 by Materials Project

K2SnC4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.65–3.28 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.41 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn2+, and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiVS4 by Materials Project

K2LiVS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with three VS4 tetrahedra, corners with two LiS5 trigonal bipyramids, edges with three equivalent KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. There are a spread of K–S bond distances ranging from 3.21–3.49 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.44 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.85 Å. In the fourth K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with three VS4 tetrahedra, corners with two LiS5 trigonal bipyramids, edges with three equivalent KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. There are a spread of K–S bond distances ranging from 3.20–3.51 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two KS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.54–2.71 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two KS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.53–2.74 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three KS7 pentagonal bipyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two KS7 pentagonal bipyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.18 Å. In the second V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three KS7 pentagonal bipyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two KS7 pentagonal bipyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.18 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one V5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one V5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a distorted octahedral geometry to three K1+, two Li1+, and one V5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one V5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one V5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one V5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ru by Materials Project

K3Ru is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ru atoms to form distorted KK4Ru4 tetrahedra that share corners with eight equivalent KK8Ru4 cuboctahedra, corners with eight equivalent KK4Ru4 tetrahedra, edges with four equivalent KK8Ru4 cuboctahedra, edges with twelve equivalent KK4Ru4 tetrahedra, and faces with six equivalent KK4Ru4 tetrahedra. All K–K bond lengths are 3.69 Å. All K–Ru bond lengths are 3.69 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ru atoms to form KK8Ru4 cuboctahedra that share corners with four equivalent KK8Ru4 cuboctahedra, corners with sixteen equivalent KK4Ru4 tetrahedra, edges with eight equivalent KK8Ru4 cuboctahedra, edges with eight equivalent KK4Ru4 tetrahedra, and faces with four equivalent KK8Ru4 cuboctahedra. All K–Ru bond lengths are 4.18 Å. Ru is bonded in a body-centered cubic geometry to twelve K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rh by Materials Project

K3Rh is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Rh atoms to form distorted KK4Rh4 tetrahedra that share corners with eight equivalent KK8Rh4 cuboctahedra, corners with eight equivalent KK4Rh4 tetrahedra, edges with four equivalent KK8Rh4 cuboctahedra, edges with twelve equivalent KK4Rh4 tetrahedra, and faces with six equivalent KK4Rh4 tetrahedra. All K–K bond lengths are 3.57 Å. All K–Rh bond lengths are 3.57 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Rh atoms to form KK8Rh4 cuboctahedra that share corners with four equivalent KK8Rh4 cuboctahedra, corners with sixteen equivalent KK4Rh4 tetrahedra, edges with eight equivalent KK8Rh4 cuboctahedra, edges with eight equivalent KK4Rh4 tetrahedra, and faces with four equivalent KK8Rh4 cuboctahedra. All K–Rh bond lengths are 4.04 Å. Rh is bonded in a distorted body-centered cubic geometry to twelve K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ir by Materials Project

K3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ir atoms to form distorted KK4Ir4 tetrahedra that share corners with eight equivalent KK8Ir4 cuboctahedra, corners with eight equivalent KK4Ir4 tetrahedra, edges with four equivalent KK8Ir4 cuboctahedra, edges with twelve equivalent KK4Ir4 tetrahedra, and faces with six equivalent KK4Ir4 tetrahedra. All K–K bond lengths are 3.47 Å. All K–Ir bond lengths are 3.47 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ir atoms to form KK8Ir4 cuboctahedra that share corners with four equivalent KK8Ir4 cuboctahedra, corners with sixteen equivalent KK4Ir4 tetrahedra, edges with eight equivalent KK8Ir4 cuboctahedra, edges with eight equivalent KK4Ir4 tetrahedra, and faces with four equivalent KK8Ir4 cuboctahedra. All K–Ir bond lengths are 3.89 Å. Ir is bonded in a distorted body-centered cubic geometry to twelve K atoms.

36 MATERIALS SCIENCE↗