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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3Zr7MnCl20 by Materials Project

Cs3Zr7MnCl20 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with six equivalent ZrMnCl5 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent ZrMnCl5 octahedra, edges with two equivalent ZrCl5 trigonal bipyramids, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.03 Å. There are two inequivalent Zr+2.14+ sites. In the first Zr+2.14+ site, Zr+2.14+ is bonded to one Mn2+ and five Cl1- atoms to form ZrMnCl5 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with two equivalent ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–Mn bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.59–2.84 Å. In the second Zr+2.14+ site, Zr+2.14+ is bonded to five Cl1- atoms to form ZrCl5 trigonal bipyramids that share edges with six equivalent CsCl12 cuboctahedra. There are three shorter (2.40 Å) and two longer (2.48 Å) Zr–Cl bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent Zr+2.14+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Zr+2.14+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Zr+2.14+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zr+2.14+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Zr+2.14+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnCl14 by Materials Project

CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.

36 MATERIALS SCIENCE↗