DOE OSTI2019
K2Be3Mn2F12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.26 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.39 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.27 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.35 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.08 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.85–3.08 Å. There are twelve inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Be–F bond distances ranging from 1.54–1.58 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. All Be–F bond lengths are 1.56 Å. In the fourth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. In the fifth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. In the sixth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 17–55°. There is one shorter (1.55 Å) and three longer (1.57 Å) Be–F bond length. In the seventh Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. In the eighth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Be–F bond distances ranging from 1.54–1.57 Å. In the ninth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. In the tenth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. In the eleventh Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. In the twelfth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There is two shorter (1.57 Å) and two longer (1.58 Å) Be–F bond length. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.12–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.14–2.17 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.13–2.20 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.18 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six BeF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.12–2.17 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+, one Be2+, and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one Mn2+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Mn2+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Mn2+ atom. In the twenty-third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the twenty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the thirty-third F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the thirty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the thirty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the fortieth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the forty-first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the forty-second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the forty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+, one Be2+, and one Mn2+ atom. In the forty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the forty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the forty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Be2+, and one Mn2+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom. In the forty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Mn2+ atom.