Title: Materials Data on K2YHf(PO4)3 by Materials Project

Abstract

K2YHf(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.30 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.22 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.52 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.15 Å. In the seventh K1+ site, K1+ is bonded in a 12-coordinate geometry to tenmore » O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.28 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.13 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.15 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.08 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.10 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.91–2.98 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.35 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.30 Å. In the sixteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.12 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.27 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.20–2.28 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.30 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.26 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.30 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.28 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.09 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.09 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.10 Å. In the sixth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.12 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.09 Å. In the eighth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.10 Å. There are twenty-four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–41°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–39°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HfO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HfO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the nineteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twentieth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the twenty-first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twenty-second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two HfO6 octahe« less

Authors:

The Materials Project

Publication Date:

Thu Mar 06 00:00:00 EST 2014

Other Number(s):

mp-532704

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K2YHf(PO4)3; Hf-K-O-P-Y

OSTI Identifier:

1263468

DOI:

https://doi.org/10.17188/1263468