DOI: 10.17188/1707073
title: Materials Data on La3Mo4O16F by Materials Project

description: La3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.21–3.02 Å. The La–F bond length is 2.53 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.12–3.08 Å. The La–F bond length is 2.68 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.69 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.44–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.43–2.30 Å. In the third Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.40–2.24 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.55–2.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Mo6+, and one F1- atom. The O–F bond length is 2.38 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Mo6+ atom. F1- is bonded in a 3-coordinate geometry to two La3+ and one O2- atom.