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DOE OSTI2020

Materials Data on CaCr2F10 by Materials Project

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.

36 MATERIALS SCIENCE↗
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Materials Data on MgCrF5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrF5 by Materials Project

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.

36 MATERIALS SCIENCE↗
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Materials Data on CaCrF5 by Materials Project

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.

36 MATERIALS SCIENCE↗
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Materials Data on CrNiAg2F7 by Materials Project

CrNiAg2F7 crystallizes in the orthorhombic Imm2 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 NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent CrF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ag–F bond distances ranging from 2.33–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms.

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Materials Data on KCrNiOF6 by Materials Project

KCrNiOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and six F1- atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent KO2F6 hexagonal bipyramids, edges with two equivalent CrF6 octahedra, and edges with four equivalent NiF6 octahedra. Both K–O bond lengths are 2.91 Å. There are two shorter (2.64 Å) and four longer (2.71 Å) K–F bond lengths. Cr5+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with two equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.93 Å) and two longer (2.01 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and edges with four equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one F1- atom. The O–F bond length is 2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Cr5+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr5+ and one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LiCrF6 by Materials Project

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.

36 MATERIALS SCIENCE↗
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Materials Data on RbMgCrF6 by Materials Project

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.

36 MATERIALS SCIENCE↗
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Materials Data on RbCrCuF6 by Materials Project

RbCrCuF6 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 CrF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.37 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.94 Å) and four longer (2.08 Å) Cu–F bond lengths. 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 Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one Cr3+, and one Cu2+ atom.

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Materials Data on Na2MgCrF7 by Materials Project

Na2MgCrF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–F bond distances ranging from 2.25–2.86 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.79 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 edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There is two shorter (1.97 Å) and four longer (2.00 Å) Mg–F bond length. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa3Cr tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa3Cr tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrCrF5 by Materials Project

SrCrF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.92 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 1.87–1.93 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (1.94 Å) Cr–F bond length. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Cr–F bond distances ranging from 1.88–1.94 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsCrFeF6 by Materials Project

CsCrFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Cs–F bond distances ranging from 3.15–3.43 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (1.98 Å) Cr–F bond length. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There are two shorter (2.06 Å) and four longer (2.11 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cr2XeF10 by Materials Project

XeCr2F10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one XeCr2F10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Cr–F bond distances ranging from 1.75–1.98 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Cr–F bond distances ranging from 1.74–2.08 Å. In the third Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Cr–F bond distances ranging from 1.76–2.08 Å. In the fourth Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Cr–F bond distances ranging from 1.75–2.02 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cr atom. In the third F site, F is bonded in a single-bond geometry to one Cr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cr atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cr atom.

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Materials Data on CsCrCuF6 by Materials Project

CsCrCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.16–3.36 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (1.96 Å) and four longer (2.07 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbCrNiF6 by Materials Project

RbNiCrF6 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 CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Rb–F bond distances ranging from 3.09–3.28 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 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. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are two shorter (1.99 Å) and four longer (2.04 Å) Ni–F bond lengths. 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 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Cr3+, and one Ni2+ atom.

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DOE OSTI2020

Materials Data on CsCrCoF6 by Materials Project

CsCoCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Cs–F bond distances ranging from 3.19–3.39 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There are two shorter (2.01 Å) and four longer (2.08 Å) Co–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCrNiF6 by Materials Project

CrNiTlF6 crystallizes in the orthorhombic Imma 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 NiF6 octahedra, and corners with six equivalent TlF6 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. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Tl–F bond distances ranging from 3.02–3.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrCoF6 by Materials Project

RbCoCrF6 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 CrF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Rb–F bond distances ranging from 3.09–3.29 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are two shorter (2.01 Å) and four longer (2.07 Å) Co–F bond lengths. 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 3-coordinate geometry to one Rb1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Cr3+, and one Co2+ atom.

36 MATERIALS SCIENCE↗