DOI: 10.17188/1206853
title: Materials Data on Ba4Y3F17 by Materials Project

description: Ba4Y3F17 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 11-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.29 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.62 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.78 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with six FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa2Y2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with three FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°.