Materials Data on Rb6Te3P6(H13O20)2 by Materials Project

Abstract

Rb6P6Te3(H13O20)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first 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 2.94–3.32 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.20 Å. There are a spread of Rb–O bond distances ranging from 3.00–3.41 Å. In the third 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 2.93–3.15 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.98 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb, one H, and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one H, and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Rb, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one H, and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb, one H, and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Rb, one H, and one Te atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one P, and one H atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one P, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one P, and one H atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Rb and three H atoms. In the twentieth O site, O is bonded in a water-like geometry to one Rb and two H atoms.