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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2AgI3 by Materials Project

Rb2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with seven RbI7 pentagonal bipyramids, edges with seven RbI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent RbI7 pentagonal bipyramids. There are a spread of Rb–I bond distances ranging from 3.75–3.86 Å. In the second Rb1+ site, Rb1+ is bonded to seven I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with three equivalent RbI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven RbI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–4.03 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent RbI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven RbI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing IRb5Ag octahedra. The corner-sharing octahedral tilt angles are 24°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.52–4.39 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgI4 trigonal pyramids and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.62–4.31 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ag–I bond distances ranging from 2.73–3.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.75–3.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.66 Å) and one longer (2.72 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.15 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share an edgeedge with one RbI6 octahedra. The Ag–Ag bond length is 3.13 Å. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.22 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.05 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.16 Å. There are a spread of Ag–I bond distances ranging from 2.84–3.04 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.87 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five I1- atoms. There are a spread of Ag–I bond distances ranging from 2.81–3.81 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.70–3.46 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to one Ag1+ and two I1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Ag–I bond distances ranging from 2.76–3.41 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.19 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Ag1+ atom. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.53–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.05 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgAgI4 tetrahedra, an edgeedge with one AgI4 tetrahedra, and an edgeedge with one AgI4 trigonal pyramid. There are a spread of Rb–I bond distances ranging from 3.66–3.86 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.68–3.67 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.82 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.79–3.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.82–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Ag–I bond distances ranging from 2.83–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–I bond distances ranging from 2.80–3.13 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and four I1- atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.78–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.02 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.71–2.89 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.03 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.03 Å. There are a spread of Ag–I bond distances ranging from 2.74–2.92 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–2.98 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.43 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗