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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2Cu3(O8F7)2 by Materials Project

(ZrCuO3F7)2CuO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two CuO10 clusters and one ZrCuO3F7 framework. In each CuO10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.82 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the ZrCuO3F7 framework, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. Cu is bonded in a 3-coordinate geometry to three O and three F atoms. There are a spread of Cu–O bond distances ranging from 1.72–2.59 Å. There are a spread of Cu–F bond distances ranging from 1.87–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a linear geometry to one Zr and one Cu atom. In the sixth F site, F is bonded in a distorted water-like geometry to one Zr and one Cu atom. In the seventh F site, F is bonded in a single-bond geometry to one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu2(O3F2)4 by Materials Project

ZrCu2(O3F2)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZrCu2(O3F2)4 clusters. Zr is bonded to six F atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent CuO4F trigonal bipyramids. There are a spread of Zr–F bond distances ranging from 1.99–2.20 Å. Cu is bonded to four O and one F atom to form distorted CuO4F trigonal bipyramids that share a cornercorner with one ZrF6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. The Cu–F bond length is 2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a water-like geometry to one Cu and one F atom. The O–F bond length is 1.41 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one O atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu(O2F3)2 by Materials Project

ZrCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–O bond lengths are 1.80 Å. Both Cu–F bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a distorted linear geometry to one Zr and one Cu atom.

36 MATERIALS SCIENCE↗