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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Zr6BeCl15 by Materials Project

K2BeZr6Cl15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.53–3.60 Å. In the second K site, K is bonded to eight Cl atoms to form distorted KCl8 hexagonal bipyramids that share corners with four equivalent ZrBeCl5 octahedra and edges with six ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–Cl bond distances ranging from 3.45–3.54 Å. Be is bonded in an octahedral geometry to six Zr atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.69 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one KCl8 hexagonal bipyramid, corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.65 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one K and two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms. In the sixth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr6BeCl15 by Materials Project

K3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.37–3.75 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.74 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClK4Zr2 octahedra and edges with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.74 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.72 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two K and two Zr atoms. In the second Cl site, Cl is bonded to four K and two equivalent Zr atoms to form distorted ClK4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClK4Zr2 octahedra, corners with two equivalent ClK2Zr2 trigonal pyramids, and faces with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded to two K and two Zr atoms to form distorted ClK2Zr2 trigonal pyramids that share a cornercorner with one ClK4Zr2 octahedra, a cornercorner with one ClK2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClK4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗