Title: Materials Data on K2YTi(PO4)3 by Materials Project

Abstract

K2YTi(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 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 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 2.83–3.21 Å. In the third 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 2.83–3.43 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.81 Å) and one longer (2.84 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.86 Å) and one longer (2.96 Å) K–O bond lengths. In the seventh K1+ site, K1+ is bonded in amore » 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.43 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.41 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. In the eleventh K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.45 Å. In the thirteenth 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 2.80–3.32 Å. In the fourteenth K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.45 Å. In the fifteenth 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 2.90–3.35 Å. In the sixteenth 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 2.90–3.20 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 2.20–2.30 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 2.20–2.28 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 2.19–2.30 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 2.19–2.29 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 2.20–2.31 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 a spread of Y–O bond distances ranging from 2.20–2.27 Å. 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 2.20–2.27 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 2.21–2.26 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.08 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–41°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. 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 a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–41°. There is two shorter (1.53 Å) and two longer (1.57 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifteenth 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–41°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixteenth 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–42°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the nineteenth 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. 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 a cornercorner with one YO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There is one shorter (1.53 Å) and three 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 corners with two YO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. 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« less

Authors:

The Materials Project

Publication Date:

Sun Mar 09 00:00:00 EST 2014

Other Number(s):

mp-686482

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; K2YTi(PO4)3; K-O-P-Ti-Y

OSTI Identifier:

1284342

DOI:

https://doi.org/10.17188/1284342