DOI: 10.17188/1284375
title: Materials Data on Ba2La3Si3O12F by Materials Project

description: Ba2La3Si3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.99 Å. The Ba–F bond length is 2.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. The Ba–F bond length is 2.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.64–2.89 Å. The Ba–F bond length is 2.68 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with six LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.60 Å. The La–F bond length is 2.55 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. The La–F bond length is 2.34 Å. In the third La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.63 Å. The La–F bond length is 2.57 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the sixth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. The La–F bond length is 2.47 Å. In the seventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. The La–F bond length is 2.57 Å. In the eighth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. The La–F bond length is 2.57 Å. In the ninth 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 2.47–2.57 Å. In the tenth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. The La–F bond length is 2.49 Å. In the eleventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. The La–F bond length is 2.59 Å. In the twelfth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.61 Å. The La–F bond length is 2.58 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thi