Materials Data on Ba4Yb3F17 by Materials Project

Abstract

Ba4Yb3F17 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 eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.13 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 2.61–2.83 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 2.64–3.07 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 2.62–3.12 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 2.63–3.09 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 2.64–3.09 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 2.62–2.84 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 2.64–3.09 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.36 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.30–2.36 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.27–2.68 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.37 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.51 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.76–2.83 Å. In the second F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3Yb tetrahedra and edges with five FBa3YbF tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and one F1- atom to form FBa4F tetrahedra that share corners with ten FBa2Yb2 tetrahedra, edges with six FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa2Yb2 tetrahedra. In the fifth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa3Yb tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa4F tetrahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form a mixture of distorted edge and corner-sharing FBa3Yb tetrahedra. In the eighth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa2Yb2 tetrahedra. In the ninth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa4F tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa2Yb2 tetrahedra, and faces with three FBa3YbF tetrahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb3+ and one F1- atom. The F–F bond length is 2.00 Å. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3Yb tetrahedra, and faces with three FBa3YbF tetrahedra. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa3Yb tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+, two Yb3+, and one F1- atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa2Yb2 tetrahedra, and faces with three FBa3YbF tetrahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa2Yb2 tetrahedra. In the thirtieth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa2Yb2 tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa4F tetrahedra and edges with five FBa3YbF tetrahedra. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Ba2+ and one F1- atom to form FBa4F tetrahedra that share corners with ten FBa3Yb tetrahedra, edges with six FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa2Yb2 tetrahedra.