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All sourcesNASA NTRSDOE OSTI
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 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 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 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 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↗
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 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.12 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 2.57–2.94 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 2.63–2.87 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 2.23–2.56 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 2.21–2.40 Å. In the third 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 2.18–2.38 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two 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 distorted trigonal non-coplanar 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 one Ba2+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent 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 distorted water-like geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Y3+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are seven shorter (2.32 Å) and one longer (2.33 Å) Y–F bond lengths. 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 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2F12 by Materials Project

Ba3Y2F12 crystallizes in the monoclinic P2_1/c 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 2.59–2.90 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 2.59–3.14 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 2.66–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.25 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 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. 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 distorted trigonal planar geometry to two equivalent 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 two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Y3F19 by Materials Project

Ba5Y3F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first 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 2.67–3.22 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 2.51–3.34 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 2.66–2.99 Å. In the fourth 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 2.54–3.01 Å. In the fifth 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 2.62–3.06 Å. There are three 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 2.17–2.21 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–F bond distances ranging from 2.06–2.20 Å. In the third Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.23 Å. There are twenty 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 distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three 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. 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 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. 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 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Ba2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaYF5 by Materials Project

BaYF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.89 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.31–2.34 Å. There are three 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 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2I2F by Materials Project

Ba2I2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2I2F cluster. Ba is bonded in a linear geometry to one I and one F atom. The Ba–I bond length is 3.12 Å. The Ba–F bond length is 2.47 Å. I is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗