Materials Data on Rb2Te2O2F7 by Materials Project

Abstract

Rb2Te2O2F7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to three O and eight F atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.57 Å. There are a spread of Rb–F bond distances ranging from 2.86–3.30 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.24 Å) and one longer (3.36 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.25 Å. In the third Rb site, Rb is bonded in a 11-coordinate geometry to three O and eight F atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.43 Å. There are a spread of Rb–F bond distances ranging from 2.87–3.23 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.36 Å) and one longer (3.51 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.87–3.16 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to one O and four F atoms to form corner-sharing TeOF4 square pyramids. The Te–O bond length is 1.93 Å. There are one shorter (2.03 Å) and three longer (2.04 Å) Te–F bond lengths. In the second Te site, Te is bonded to two O and three F atoms to form corner-sharing TeO2F3 square pyramids. There is one shorter (1.81 Å) and one longer (2.05 Å) Te–O bond length. There are two shorter (2.01 Å) and one longer (2.03 Å) Te–F bond lengths. In the third Te site, Te is bonded to one O and four F atoms to form corner-sharing TeOF4 square pyramids. The Te–O bond length is 1.94 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Te–F bond lengths. In the fourth Te site, Te is bonded to two O and three F atoms to form corner-sharing TeO2F3 square pyramids. There is one shorter (1.81 Å) and one longer (2.04 Å) Te–O bond length. There are two shorter (2.01 Å) and one longer (2.04 Å) Te–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Te atoms. There are fourteen inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the second F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the third F site, F is bonded in a 1-coordinate geometry to two Rb and one Te atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the fifth F site, F is bonded in a 3-coordinate geometry to two Rb and one Te atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Rb and one Te atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Te atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the ninth F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the tenth F site, F is bonded in a 3-coordinate geometry to two Rb and one Te atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Te atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to three Rb and one Te atom. In the thirteenth F site, F is bonded in a 1-coordinate geometry to two Rb and one Te atom. In the fourteenth F site, F is bonded in a 1-coordinate geometry to two Rb and one Te atom.