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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrZr3F15 by Materials Project

PrZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.38–2.46 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZr3F15 by Materials Project

PrZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.35–2.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.36–2.41 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.35 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.36 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.08 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZr2F11 by Materials Project

PrZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Pr–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZrF7 by Materials Project

PrZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.31–2.47 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Zr–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZr3F15 by Materials Project

PrZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.45 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗