Title: Materials Data on Rb2YTi(PO4)3 by Materials Project

Abstract

Rb2YTi(PO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.57 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.27 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.41 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.44 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.63 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.15 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.51 Å. There are four 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 2.21–2.25 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 2.18–2.28 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 2.21–2.25 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 2.22–2.29 Å. There are four 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 1.91–2.06 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 1.98–2.02 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 1.95–2.01 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 1.90–2.10 Å. There are twelve inequivalent P5+ sites. In the 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. 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 corners with two YO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 7–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh 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 13–42°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 10–38°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. 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 equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the twelfth 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 14–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Y3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Y3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+,« less

Authors:

The Materials Project

Publication Date:

Mon Sep 22 00:00:00 EDT 2014

Other Number(s):

mp-697317

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; Rb2YTi(PO4)3; O-P-Rb-Ti-Y

OSTI Identifier:

1285154

DOI:

https://doi.org/10.17188/1285154