Materials Data on YZr3F15 by Materials Project
YZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.32 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 2.06–2.33 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 2.06–2.30 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 2.03–2.07 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 2.05–2.30 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 2.06–2.29 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 2.02–2.06 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 Y3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ 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 Y3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Y3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Y3+ 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 Y3+ 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 Y3+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ 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 Y3+ 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 Y3+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted 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 Y3+ and one Zr4+ atom. In the twenty-fifth F1- site, F1- is bonded in a 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 Y3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Y3+ and one Zr4+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Y3+ and one Zr4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1263232
- Report Number(s):
- mp-530429
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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