Materials Data on BaTeMo2O9 by Materials Project

Abstract

BaTeMo2O9 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.30 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are three shorter (1.94 Å) and one longer (2.52 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.95 Å) Te–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mo6+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mo6+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom.