DOI: 10.17188/1263459
title: Materials Data on Rb16Yb3Ti13(PO4)24 by Materials Project

description: Rb16Yb3Ti13(PO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.37 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.40 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.31 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.04 Å. In the fifth Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.50 Å. In the sixth Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. In the seventh Rb site, Rb is bonded in a 3-coordinate geometry to thirteen O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.41 Å. In the eighth Rb site, Rb is bonded in a 2-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.35 Å. In the tenth Rb site, Rb is bonded in a 8-coordinate geometry to thirteen O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.35 Å. In the eleventh Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.36 Å. In the twelfth Rb site, Rb is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.43 Å. In the thirteenth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.42 Å. In the fourteenth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.00 Å. In the fifteenth Rb site, Rb is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.47 Å. In the sixteenth Rb site, Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.27 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.19–2.29 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.29 Å. In the third Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.30 Å. There are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the thirteenth Ti site, Ti is bonded to six O 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. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two YbO6 octahedra and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–40°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–43°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the twenty-second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–41°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt an