Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.61 Å. In the second Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.60–2.30 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.61 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ta–O bond distances ranging from 1.43–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.56–2.62 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.55–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. The O–O bond length is 1.61 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.07 Å) O–O bond length. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms.