Materials Data on BaLa2WO7 by Materials Project

Abstract

BaLa2WO7 crystallizes in the monoclinic Pc 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 2.70–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.36 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.83 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.94–2.00 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra.