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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Zn7F26 by Materials Project

Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve 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 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnF4 by Materials Project

BaZnF4 crystallizes in the orthorhombic Cmc2_1 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 2.68–3.09 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Zn–F bond distances ranging from 2.01–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Zn7F18 by Materials Project

Ba2Zn7F18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with seven ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, edges with five ZnF6 octahedra, a faceface with one BaF12 cuboctahedra, and faces with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Ba–F bond distances ranging from 2.77–3.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with six ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share a cornercorner with one BaF12 cuboctahedra, corners with four ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zn–F bond distances ranging from 1.99–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with three ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Zn–F bond distances ranging from 1.98–2.18 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnF6 by Materials Project

Ba2ZnF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.25 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.10 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Zn3F10 by Materials Project

Ba2Zn3F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with five ZnF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–F bond distances ranging from 2.78–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.20 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with five ZnF6 octahedra and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Zn–F bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three ZnF6 octahedra, an edgeedge with one ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Zn–F bond distances ranging from 2.01–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗