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DOE OSTI2020

Materials Data on BaIF by Materials Project

BaFI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to five equivalent I1- and four equivalent F1- atoms. There are four shorter (3.64 Å) and one longer (3.89 Å) Ba–I bond lengths. All Ba–F bond lengths are 2.74 Å. I1- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All I–F bond lengths are 3.68 Å. F1- is bonded to four equivalent Ba2+ and four equivalent I1- atoms to form a mixture of distorted face and edge-sharing FBa4I4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y3F17 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2F12 by Materials Project

Ba3Y2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent YF7 pentagonal bipyramids, and faces with two equivalent YF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.87–2.98 Å. Y3+ is bonded to seven F1- atoms to form distorted YF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one YF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of Y–F bond distances ranging from 2.22–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.24 Å. There are three 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 2.24–2.75 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 2.25–2.39 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 2.25–2.48 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and three Y3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.13 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.92 Å. Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2F8 by Materials Project

BaY2F8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.69 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.31 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.58–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. There are two 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 2.24–2.46 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.55 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.28 Å. Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent YF6 octahedra, edges with two equivalent YF6 octahedra, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–F bond distances ranging from 2.57–2.87 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra, corners with four equivalent BaF7 pentagonal bipyramids, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2F8 by Materials Project

BaY2F8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.54 Å) and four longer (3.06 Å) Ba–F bond lengths. Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–F bond distances ranging from 2.11–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2F8 by Materials Project

BaY2F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.99 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.35 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.59–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.81 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.24 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.70–3.27 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 2.64–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.88 Å. There are three 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 2.21–2.53 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 2.16–2.40 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 2.21–2.41 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YF7 by Materials Project

Ba2YF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with three equivalent YF6 octahedra, corners with two equivalent BaF7 pentagonal bipyramids, and an edgeedge with one YF6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–F bond distances ranging from 2.64–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.80 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three equivalent BaF7 pentagonal bipyramids and an edgeedge with one BaF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3F11 by Materials Project

BaY3F11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four F1- atoms to form distorted BaF4 trigonal pyramids that share corners with four YF6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ba–F bond distances ranging from 2.45–2.52 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with five YF6 octahedra and a cornercorner with one BaF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Y–F bond distances ranging from 2.15–2.23 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three YF6 octahedra and corners with three equivalent BaF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Y–F bond distances ranging from 2.18–2.23 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.15 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.17–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.17–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YF9 by Materials Project

Ba3YF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.50–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.87 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗