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DOE OSTI2020

Materials Data on K2PtO6 by Materials Project

K2PtO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.13 Å. Pt is bonded in a linear geometry to two equivalent O atoms. Both Pt–O bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent K and one O atom to form a mixture of edge and corner-sharing OK4O trigonal bipyramids. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Pt, and one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NpS2ClO10 by Materials Project

K4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- and one Cl1- atom to form distorted KClO7 hexagonal bipyramids that share a cornercorner with one KClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent KClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. The K–Cl bond length is 3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. There are one shorter (3.20 Å) and one longer (3.23 Å) K–Cl bond lengths. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.85 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KClO7 hexagonal bipyramid and edges with two equivalent KClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. Cl1- is bonded to six K1+ atoms to form edge-sharing ClK6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se3 by Materials Project

K2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.66 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.51 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three K and two equivalent Se atoms. Both Se–Se bond lengths are 2.43 Å. In the second Se site, Se is bonded to six K and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeK6Se pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(MoSe)3 by Materials Project

K(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Se atoms. There are three shorter (3.50 Å) and six longer (3.53 Å) K–Se bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.65 Å) and two longer (2.73 Å) Mo–Se bond lengths. Se is bonded to three equivalent K and four equivalent Mo atoms to form a mixture of distorted edge, face, and corner-sharing SeK3Mo4 hexagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ca by Materials Project

K3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ca atoms to form KK8Ca4 cuboctahedra that share corners with twelve equivalent KK8Ca4 cuboctahedra, edges with eight equivalent CaK12 cuboctahedra, edges with sixteen equivalent KK8Ca4 cuboctahedra, faces with four equivalent CaK12 cuboctahedra, and faces with fourteen equivalent KK8Ca4 cuboctahedra. All K–K bond lengths are 4.47 Å. All K–Ca bond lengths are 4.47 Å. Ca is bonded to twelve equivalent K atoms to form CaK12 cuboctahedra that share corners with twelve equivalent CaK12 cuboctahedra, edges with twenty-four equivalent KK8Ca4 cuboctahedra, faces with six equivalent CaK12 cuboctahedra, and faces with twelve equivalent KK8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Pb2O5 by Materials Project

K6Pb2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO5 square pyramid, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.70–3.09 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent KO5 square pyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the third 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 2.68–2.77 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.85 Å. In the fifth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.83 Å. In the sixth K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.72 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.19 Å) and one longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.18 Å) and one longer (2.31 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form distorted OK5Pb octahedra that share corners with four OK4Pb2 octahedra and edges with seven OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–26°. In the fourth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share a cornercorner with one OK5Pb octahedra and edges with eight OK4Pb2 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fifth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with four OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5SnSb3 by Materials Project

K5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are two shorter (3.53 Å) and two longer (3.55 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent KSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, and edges with two KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.72 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–4.05 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.84 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.74 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.87–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BrCl2 by Materials Project

K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtI5 by Materials Project

K2PtI5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.63–3.82 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Pt–I bond distances ranging from 2.69–2.90 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to two equivalent K and one Pt atom. In the second I site, I is bonded to four equivalent K and one Pt atom to form a mixture of distorted edge and corner-sharing IK4Pt trigonal bipyramids. In the third I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSr(BiO3)2 by Materials Project

KSr(BiO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 cuboctahedra that share corners with four equivalent KO8 cuboctahedra and edges with eight equivalent BiO6 octahedra. There are four shorter (2.83 Å) and four longer (3.00 Å) K–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.59 Å) and four longer (3.00 Å) Sr–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and edges with four equivalent KO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–28°. All Bi–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one K, one Sr, and two equivalent Bi atoms. In the second O site, O is bonded to two equivalent K, two equivalent Sr, and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OK2Sr2Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCaTh(Si2O5)4 by Materials Project

KNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.96–3.22 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent KO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.51 Å) and four longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.62 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Th–O bond lengths. 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 three equivalent SiO4 tetrahedra, an edgeedge with one KO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Th4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(FeO4)2 by Materials Project

K9(FeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. In the third K site, K is bonded to four O atoms to form distorted KO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO5 trigonal bipyramids. There are two shorter (2.63 Å) and two longer (2.76 Å) K–O bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.59–3.16 Å. In the eighth K site, K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one KO4 tetrahedra, edges with two FeO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.20 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.69–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one KO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–27°. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to seven K and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the fifth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the sixth O site, O is bonded in a 5-coordinate geometry to five K and one Fe atom. In the seventh O site, O is bonded to six K and one Fe atom to form a mixture of distorted face and edge-sharing OK6Fe pentagonal bipyramids. In the eighth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Li3Nb18P12(WO42)2 by Materials Project

K4Li3Nb18P12(WO42)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with six NbO6 octahedra, and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. There are a spread of K–O bond distances ranging from 3.16–3.24 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with eight NbO6 octahedra and edges with four PO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.19–3.39 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to four O atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) K–O bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.91–2.06 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.83–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.08 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with four NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.86–2.09 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.87–2.13 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. W is bonded to six O atoms to form WO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, corners with two equivalent WO6 octahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Nb and one W atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one W, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Nb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3I2Br by Materials Project

K3I2Br is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent KI3Br3 octahedra and edges with twelve KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.56 Å. In the second K1+ site, K1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of edge and corner-sharing KI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.58 Å. All K–Br bond lengths are 3.41 Å. I1- is bonded to six K1+ atoms to form IK6 octahedra that share corners with three equivalent IK6 octahedra, corners with three equivalent BrK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent IK6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent IK6 octahedra, edges with six equivalent IK6 octahedra, and edges with six equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu4(AsO4)3 by Materials Project

KCu4(AsO4)3 is Esseneite-like structured and 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 two equivalent AsO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.59 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, one Cu2+, and one As5+ atom to form a mixture of distorted corner and edge-sharing OK2CuAs trigonal pyramids. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cd by Materials Project

K3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Cd atoms to form distorted KK8Cd4 cuboctahedra that share corners with twelve equivalent KK8Cd4 cuboctahedra, edges with eight equivalent CdK12 cuboctahedra, edges with sixteen equivalent KK8Cd4 cuboctahedra, faces with four equivalent CdK12 cuboctahedra, and faces with fourteen equivalent KK8Cd4 cuboctahedra. All K–K bond lengths are 4.21 Å. All K–Cd bond lengths are 4.21 Å. Cd is bonded to twelve equivalent K atoms to form CdK12 cuboctahedra that share corners with twelve equivalent CdK12 cuboctahedra, edges with twenty-four equivalent KK8Cd4 cuboctahedra, faces with six equivalent CdK12 cuboctahedra, and faces with twelve equivalent KK8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OK2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tl by Materials Project

K3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen equivalent KK8Tl4 cuboctahedra. All K–K bond lengths are 4.18 Å. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve equivalent K atoms to form TlK12 cuboctahedra that share corners with twelve equivalent TlK12 cuboctahedra, edges with twenty-four equivalent KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve equivalent KK8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗