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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Li4CrF6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Li–F bond distances ranging from 1.87–2.01 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with three LiF4 trigonal pyramids, edges with two equivalent CrF6 octahedra, an edgeedge with one LiF5 square pyramid, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.54 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with two LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–F bond distances ranging from 1.89–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with three CrF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 16–84°. There are a spread of Li–F bond distances ranging from 1.95–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent LiF5 square pyramids, edges with two equivalent CrF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.51 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent LiF5 square pyramids, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.58 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF5 square pyramids, edges with three LiF6 octahedra, and faces with two equivalent CrF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.35 Å. In the thirteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four CrF6 octahedra, a cornercorner with one LiF5 square pyramid, a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 2.02–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three LiF6 octahedra, corners with three LiF4 trigonal pyramids, edges with two equivalent LiF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–F bond distances ranging from 2.05–2.39 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three LiF6 octahedra, corners with two equivalent LiF5 square pyramids, corners with three LiF4 trigonal pyramids, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cr–F bond distances ranging from 2.04–2.38 Å. In the third Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, a cornercorner with one LiF5 square pyramid, corners with two LiF4 trigonal pyramids, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Cr–F bond distances ranging from 2.04–2.30 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the third F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share a cornercorner with one FLi3Cr trigonal pyramid, an edgeedge with one FLi4Cr trigonal bipyramid, and an edgeedge with one FLi3Cr trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form corner-sharing FLi3Cr trigonal pyramids. In the seventh F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share a cornercorner with one FLi4Cr trigonal bipyramid, a cornercorner with one FLi3Cr trigonal pyramid, an edgeedge with one FLi4Cr trigonal bipyramid, and an edgeedge with one FLi3Cr trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the twelfth F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Cr2+ atom. In the thirteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted FLi3Cr trigonal pyramids that share corners with two FLi3Cr trigonal pyramids and edges with two FLi4Cr trigonal bipyramids. In the fourteenth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr2+ atom. In the sixteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted corner-sharing FLi3Cr trigonal pyramids. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr2+ atom. In the eighteenth F1- site, F1- is bonded to three Li1+ and one Cr2+ atom to form distorted FLi3Cr trigonal pyramids that share corners with two FLi4Cr trigonal bipyramids and corners with four FLi3Cr trigonal pyramids.
Cs2NaCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent CrF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent CrF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.19–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent CrF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one CrF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.30 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Cr–F bond lengths are 1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Cr–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Cr3+ atom.
Ba2Cr2CuF14 crystallizes in the triclinic P1 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 2.60–3.12 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 2.59–3.12 Å. In the third 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 2.59–3.09 Å. In the fourth 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 2.59–3.10 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the third Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cr–F bond distances ranging from 1.81–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cu–F bond distances ranging from 1.85–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Cu–F bond distances ranging from 1.85–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+4.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+4.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+4.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+4.50+ atom.
Ba4CaCr4Cu2F28 crystallizes in the triclinic P1 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 2.70–3.02 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 2.62–3.00 Å. In the third 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 2.61–3.02 Å. In the fourth 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 2.72–3.00 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.63 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.81–1.96 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–F bond distances ranging from 1.92–1.97 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Cr–F bond distances ranging from 1.80–1.96 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.50 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CrF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–F bond distances ranging from 1.84–2.52 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Cr+3.75+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr+3.75+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr+3.75+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu+1.50+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cr+3.75+, and one Cu+1.50+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Cr+3.75+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Cr+3.75+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Cu+1.50+ atom.
Li3CrF6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.86 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight LiF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.
CrMnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MnF7 pentagonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Mn–F bond distances ranging from 2.05–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn2+ atoms.
CaCrF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.51 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr3+ atom.
Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.01 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.
Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.
Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.95–1.98 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.
Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Cr–F bond lengths are 1.95 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.
CaCr2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Cr4+ atom.
MgCrF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Mg–F bond distances ranging from 1.93–2.48 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.92–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Cr3+ atom.
CrZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Zn–F bond distances ranging from 1.93–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms.
CaCrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of Ca–F bond distances ranging from 2.23–2.54 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–F bond distances ranging from 1.90–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr3+ atoms.
Cs2LiCrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent CrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Cs–F bond distances ranging from 3.18–3.37 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. All Li–F bond lengths are 2.07 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Cr3+ atom.
RbMgCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Rb–F bond distances ranging from 3.14–3.24 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There is two shorter (1.97 Å) and four longer (2.02 Å) Mg–F bond length. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Cr3+ atom.