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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuZr3F15 by Materials Project

LuZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.30 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.28 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 2.08–2.28 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 2.07–2.27 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 2.02–2.06 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 2.06–2.28 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 2.07–2.27 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 2.02–2.05 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. 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 bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZr3F15 by Materials Project

LuZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.21–2.30 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 two shorter (2.02 Å) and four longer (2.05 Å) Zr–F bond lengths. 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 2.07–2.27 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted 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 Lu3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ 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 Lu3+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗