Materials Data on Nb12Br17F13 by Materials Project

Abstract

Nb12Br17F13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.77 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.78 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.59 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.11 Å) Nb–F bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.81 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the seventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. Both Nb–F bond lengths are 2.09 Å. In the eighth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the ninth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Nb–F bond lengths. In the tenth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.77 Å) Nb–Br bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the eleventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.59–2.78 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the twelfth Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.60 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.10 Å) Nb–F bond lengths. There are seventeen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the tenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms.