DOI: 10.17188/1672573
title: Materials Data on Rb6Nb6H14O27 by Materials Project

description: Rb6Nb6H14O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to one H and four O atoms. The Rb–H bond length is 2.88 Å. There are a spread of Rb–O bond distances ranging from 2.72–3.16 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to one H and four O atoms. The Rb–H bond length is 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.48–3.00 Å. In the third Rb site, Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.45 Å) and one longer (2.82 Å) Rb–O bond lengths. In the fourth Rb site, Rb is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.42–2.83 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to one H and six O atoms. The Rb–H bond length is 2.21 Å. There are a spread of Rb–O bond distances ranging from 2.33–3.23 Å. In the sixth Rb site, Rb is bonded in a 1-coordinate geometry to one H and six O atoms. The Rb–H bond length is 2.21 Å. There are a spread of Rb–O bond distances ranging from 2.32–3.24 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.30–2.91 Å. In the eighth Rb site, Rb is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.30–2.80 Å. In the ninth 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 2.45–3.05 Å. In the tenth Rb site, Rb is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.48–3.41 Å. In the eleventh 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 2.49–3.24 Å. In the twelfth 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 2.47–3.23 Å. There are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.75–2.72 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.72 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.61–2.57 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.61–2.58 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.66–2.33 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.65–2.33 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.69–2.37 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.69–2.37 Å. In the ninth Nb site, Nb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.62–2.83 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.62–2.80 Å. In the eleventh Nb site, Nb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.61–2.73 Å. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.60–2.73 Å. There are twenty-eight 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 1.15 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.15 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.31 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.32 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.28 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.28 Å. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (0.80 Å) and one longer (1.50 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (0.81 Å) and one longer (1.49 Å) H–O bond length. In the ninth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (0.82 Å) and one longer (1.51 Å) H–O bond length. In the tenth H site, H is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (0.83 Å) and one longer (1.51 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.10 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.09 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.10 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.10 Å. In the fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (0.75 Å) and one longer (1.25 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (0.76 Å) and one longer (1.27 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.25 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.26 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.23 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.23 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.88 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.87 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.32 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.32 Å. In the twenty-seventh H site, H is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.62 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.63 Å) H–O bond length. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, two Nb, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, two Nb, and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Nb, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Nb, and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb and three Nb atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Rb and three Nb atoms. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Rb, one Nb, and one H atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Rb, one Nb, and one H atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Rb and two H atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Rb and two H atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Rb and two H atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Rb and two H atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Nb, and one H atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one H atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Nb atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Nb atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Rb and two Nb atoms. In the twenty-second O site, O is bonded in a distorted water-like geometry to one Rb and two Nb atoms. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to two Rb and two H atoms. In the twenty-fourth O site, O is bonded in a distorted L-shaped geometry to two Rb and two H atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Rb and two Nb atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Rb and one Nb atom. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Nb atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Nb atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Nb atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Nb atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two H atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two H atoms. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Nb atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Nb atom. In the thirty-seventh O site, O is bonded in a single-bond geometry to one Rb atom. In the thirty-eighth O site, O is bonded in a single-bond geometry to one Rb atom. In the thirty-ninth O site, O is bonded in a distorted L-shaped geometry to two H atoms. In the fortieth O site, O is bonded in a distorted L-shaped geometry to two H atoms. In the forty-first O site, O is bonded in a 2-coordinate geometry to two Rb and two H atoms. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Rb and two H atoms. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Rb, one Nb, and one H atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Nb, and one H atom. In the forty-fifth O site, O is bonded in a distorted water-like geometry to one Rb and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted water-like geometry to one Rb and two Nb atoms. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to one Nb atom. In the forty-eighth O site, O is bonded in