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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCuF3 by Materials Project

CuTlF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.09 Å) Cu–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Cu4F11 by Materials Project

Cu4Tl8F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 2.03–2.33 Å. In the second Cu site, Cu is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.46 Å. In the third Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–F bond length. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.22 Å. In the fifth Cu site, Cu is bonded in a distorted L-shaped geometry to one Tl and two F atoms. The Cu–Tl bond length is 2.99 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Cu–F bond lengths. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.50 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–F bond length. In the eighth Cu site, Cu is bonded in a linear geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.66 Å. There are sixteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.61 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.78 Å. In the third Tl site, Tl is bonded in a distorted L-shaped geometry to two F atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to one F atom. The Tl–F bond length is 2.54 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.72 Å. In the sixth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.68–2.73 Å. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.41 Å) and one longer (2.70 Å) Tl–F bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.64 Å. In the ninth Tl site, Tl is bonded in a 4-coordinate geometry to one Cu and three F atoms. There are a spread of Tl–F bond distances ranging from 2.73–2.79 Å. In the tenth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.55–2.68 Å. In the eleventh Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.52 Å. In the twelfth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.67 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to five F atoms. There are a spread of Tl–F bond distances ranging from 2.61–2.76 Å. In the fourteenth Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.45 Å) and one longer (2.69 Å) Tl–F bond lengths. In the fifteenth Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.47 Å. In the sixteenth Tl site, Tl is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.63–2.74 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Cu atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Tl atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the fifth F site, F is bonded in a single-bond geometry to one Cu atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Cu and one Tl atom. In the seventh F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cu and two equivalent Tl atoms. In the ninth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the tenth F site, F is bonded in a water-like geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted rectangular see-saw-like geometry to one Cu and three Tl atoms. In the twelfth F site, F is bonded in a 4-coordinate geometry to one Cu and three Tl atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the seventeenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Cu and one Tl atom. In the nineteenth F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the twentieth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the twenty-first F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the twenty-second F site, F is bonded in a 2-coordinate geometry to one Cu and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CuF3 by Materials Project

CuTl2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–F bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.82 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.33–2.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.48–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.49–3.26 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu1+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a distorted square co-planar geometry to four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CuF4 by Materials Project

Tl2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.10 Å) Cu–F bond lengths. Tl1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and five equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗