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DOE OSTI2020

Materials Data on KCrF3 by Materials Project

KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.07 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cr–F bond distances ranging from 2.02–2.31 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.

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Materials Data on RbCrF3 by Materials Project

RbCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.12 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.

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Materials Data on LiCrCdF6 by Materials Project

LiCrCdF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.06 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–F bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one Cd2+ atom.

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Materials Data on KTl2CrF6 by Materials Project

KCrTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.53 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.96 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CrF6 octahedra. All Tl–F bond lengths are 3.18 Å. F1- is bonded in a distorted linear geometry to one K1+, one Cr3+, and four equivalent Tl1+ atoms.

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Materials Data on CrAg3F6 by Materials Project

CrAg3F6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.94 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent AgF6 octahedra. All Ag–F bond lengths are 3.04 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.35 Å. F1- is bonded in a distorted linear geometry to one Cr3+ and five Ag1+ atoms.

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Materials Data on K2LiCrF6 by Materials Project

K2LiCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 2.87 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.10 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Cr3+ atom.

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Materials Data on SrCaCrF7 by Materials Project

SrCaCrF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–3.05 Å. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent CrF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–F bond distances ranging from 2.29–2.41 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three equivalent CaF7 pentagonal bipyramids and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Cr–F bond distances ranging from 1.91–1.96 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Ca2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ca2+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+, one Ca2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

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Materials Data on ZnCrF6 by Materials Project

CrZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Cr–F bond lengths are 1.86 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Cr4+ and one Zn2+ atom.

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Materials Data on MgCrF6 by Materials Project

MgCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr4+ atom.

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Materials Data on ZrCrF6 by Materials Project

CrZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 2.12 Å. F1- is bonded in a linear geometry to one Zr4+ and one Cr2+ atom.

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Materials Data on BaNaCr2F9 by Materials Project

NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.

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Materials Data on CrMoF6 by Materials Project

MoCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mo–F bond lengths are 2.10 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.

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Materials Data on Cs2CrF6 by Materials Project

Cs2CrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All Cs–F bond lengths are 3.27 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Cr4+ atom.

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DOE OSTI2020

Materials Data on CaCrF6 by Materials Project

CaCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Ca–F bond lengths are 2.28 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr4+ atom.

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DOE OSTI2020

Materials Data on NaCrF6 by Materials Project

NaCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Na–F bond lengths are 2.33 Å. Cr5+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Cr–F bond lengths are 1.81 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Cr5+ atom.

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Materials Data on CrHgF6 by Materials Project

CrHgF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Cr–F bond lengths are 1.86 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Hg–F bond lengths are 2.34 Å. F1- is bonded in a 2-coordinate geometry to one Cr4+ and one Hg2+ atom.

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Materials Data on CrCdF6 by Materials Project

CrCdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Cr–F bond lengths are 1.86 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Cd–F bond lengths are 2.27 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one Cd2+ atom.

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Materials Data on Rb2CrF6 by Materials Project

Rb2CrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All Rb–F bond lengths are 3.10 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Cr4+ atom.

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