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Materials Data on Na3CrF6 by Materials Project

Na3CrF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.01 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Pb5F19 by Materials Project

Pb5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. In the third Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.09 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.11 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.07 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.10 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.12 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrH8(NF3)2 by Materials Project

(NH4)2NaCrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaCrF6 framework. In the NaCrF6 framework, 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 0°. All Na–F bond lengths are 2.37 Å. Cr3+ 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 0°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a linear geometry to one Na1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNiF6 by Materials Project

CrNiF6 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 NiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Cr–F bond lengths are 1.86 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ni–F bond lengths are 2.02 Å. F1- is bonded in a bent 150 degrees geometry to one Cr4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first 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 1.93–1.95 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 32–38°. 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 35–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 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 32–38°. 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. O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are eleven 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.

36 MATERIALS SCIENCE↗
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Materials Data on BaCrCdF7 by Materials Project

BaCrCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.25 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–F bond distances ranging from 1.92–1.97 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.35 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.72 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cr3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cr3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CrF6 by Materials Project

K2CrF6 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, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 2.95 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CrF5 by Materials Project

K2CrF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 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 2.74–3.18 Å. In the third 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 2.65–3.27 Å. In the fourth 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 2.65–3.06 Å. In the fifth 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 2.76–3.10 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 0–4°. There are a spread of Cr–F bond distances ranging from 1.91–2.02 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 4–13°. There are a spread of Cr–F bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Cr3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to four K1+ and two Cr3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Cr3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CrF6 by Materials Project

CrTl2F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent TlF12 cuboctahedra. All Cr–F bond lengths are 1.90 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, and faces with four equivalent CrF6 octahedra. All Tl–F bond lengths are 2.99 Å. F1- is bonded in a single-bond geometry to one Cr4+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrMoF6 by Materials Project

MoCrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded to six F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mo–F bond distances ranging from 1.97–2.03 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Cr–F bond distances ranging from 2.03–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U6CrF30 by Materials Project

Na3U6CrF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent CrF6 octahedra. There are six shorter (2.63 Å) and six longer (2.67 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.43 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Cr–F bond lengths are 1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrXeF10 by Materials Project

XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five 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 single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two 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 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 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 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a single-bond geometry to one Cr atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. 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.

36 MATERIALS SCIENCE↗
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Materials Data on CrF2 by Materials Project

CrF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are four shorter (2.04 Å) and two longer (2.48 Å) Cr–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2F5 by Materials Project

Cr2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.00–2.67 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.93 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CrF4 by Materials Project

Na2CrF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.81 Å. Cr2+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There are a spread of Cr–F bond distances ranging from 2.03–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded to four equivalent Na1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing FNa4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrF3 by Materials Project

CrF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrF5 by Materials Project

CrF5 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CrF5 ribbons oriented in the (1, 0, 0) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Cr–F bond distances ranging from 1.73–1.98 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrF5 by Materials Project

CrF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr5+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There is two shorter (1.77 Å) and four longer (1.94 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 3.01 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 2.79 Å. In the third F1- site, F1- is bonded in a 10-coordinate geometry to ten F1- atoms. Both F–F bond lengths are 3.03 Å.

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