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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Cu3Cl8O by Materials Project

Rb3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.93 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.26–2.95 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.89 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.95 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and three Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Cu+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and two Cu+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cu+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Cu18(Cl15O)2 by Materials Project

Rb11Cu18(OCl15)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.67 Å. There are eight inequivalent Cu+1.28+ sites. In the first Cu+1.28+ site, Cu+1.28+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.15 Å. In the second Cu+1.28+ site, Cu+1.28+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.83 Å. The Cu–Cl bond length is 2.24 Å. In the third Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.24–2.77 Å. In the fourth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.32–2.37 Å. In the fifth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–Cl bond lengths. In the sixth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.51 Å. In the seventh Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the eighth Cu+1.28+ site, Cu+1.28+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.60 Å) Cu–Cl bond lengths. O2- is bonded in an L-shaped geometry to two equivalent Cu+1.28+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Cu+1.28+ atom. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cu+1.28+ atom to form ClRb5Cu octahedra that share a cornercorner with one ClRb5Cu octahedra, corners with four equivalent ClRb3Cu2 trigonal bipyramids, and faces with three ClRb3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Rb1+ and three Cu+1.28+ atoms. In the fifth Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Cu+1.28+ atoms to form distorted ClRb3Cu2 square pyramids that share corners with two equivalent ClRb4Cu square pyramids, corners with two equivalent ClRb3Cu2 trigonal bipyramids, and a faceface with one ClRb5Cu octahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the seventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu+1.28+ atom to form distorted ClRb4Cu square pyramids that share corners with three ClRb3Cu2 square pyramids, edges with two equivalent ClRb3Cu2 trigonal bipyramids, and faces with two equivalent ClRb5Cu octahedra. In the eighth Cl1- site, Cl1- is bonded to three Rb1+ and two Cu+1.28+ atoms to form distorted ClRb3Cu2 trigonal bipyramids that share corners with two equivalent ClRb5Cu octahedra, a cornercorner with one ClRb3Cu2 square pyramid, corners with two equivalent ClRb3Cu2 trigonal bipyramids, an edgeedge with one ClRb4Cu square pyramid, and an edgeedge with one ClRb3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–42°. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu+1.28+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+1.28+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu(Cl2O)2 by Materials Project

Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.

36 MATERIALS SCIENCE↗