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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMnF5 by Materials Project

CaMnF5 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 MnF6 octahedra, edges with two equivalent MnF6 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 2.25–2.53 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–F bond distances ranging from 1.86–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn2F10 by Materials Project

CaMn2F10 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 MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ca–F bond distances ranging from 2.25–2.54 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mn–F bond distances ranging from 1.76–1.93 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnF4 by Materials Project

CaMnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnF5 by Materials Project

CaMnF5 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 MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mn–F bond distances ranging from 1.86–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ca2+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnF6 by Materials Project

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

36 MATERIALS SCIENCE↗