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DOE OSTI2020

Materials Data on Li2Cr(PO3)5 by Materials Project

Li2Cr(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.93 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ 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 Li6Cr3Co(PO4)6 by Materials Project

Li6Cr3Co(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Co3+, and one P5+ atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr2(PO4)3 by Materials Project

Li3Cr2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.80 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.75 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrPO4F by Materials Project

KCrPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.69–3.13 Å. There are one shorter (2.70 Å) and one longer (3.14 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.70–2.92 Å. There are one shorter (2.67 Å) and one longer (3.02 Å) K–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.03 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on LiCr4P7O24 by Materials Project

LiCr4P7O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.66–2.77 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.11 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrAsO5 by Materials Project

CrZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.81 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr2(PO4)3 by Materials Project

Na3Cr2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Cr3+, and one P5+ atom to form distorted corner-sharing ONa3CrP trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CrO6 by Materials Project

CrMn2O6 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrMn2O6 sheet oriented in the (2, 0, -1) direction. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–O bond length. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one Mn+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaCr2F9 by Materials Project

KCaCr2F9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two 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 2.86–3.18 Å. In the second 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 2.89–3.16 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Ca–F bond distances ranging from 2.19–2.41 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Ca–F bond distances ranging from 2.24–2.42 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three CaF6 octahedra and corners with three CrF6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Cr–F bond distances ranging from 1.92–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three equivalent CaF6 octahedra and corners with three CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Cr–F bond distances ranging from 1.92–1.99 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with three CaF6 octahedra and corners with three CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Cr–F bond distances ranging from 1.90–1.96 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Cr3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CrFeF7 by Materials Project

Na2CrFeF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six 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 NaF8 hexagonal bipyramids, corners with two CrF6 octahedra, an edgeedge with one NaF8 hexagonal bipyramid, edges with two equivalent CrF6 octahedra, and edges with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Na–F bond distances ranging from 2.20–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.89 Å. In the third Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, a cornercorner with one CrF6 octahedra, edges with three NaF8 hexagonal bipyramids, edges with three CrF6 octahedra, and edges with three FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–F bond distances ranging from 2.32–2.88 Å. In the fourth 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 2.46–2.87 Å. In the fifth 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 FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–F bond distances ranging from 2.24–2.83 Å. In the sixth 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 2.48–2.87 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with three NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four CrF6 octahedra, and edges with four NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Fe–F bond distances ranging from 2.02–2.10 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four CrF6 octahedra, and edges with five NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Fe–F bond distances ranging from 2.07–2.09 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe2+ atoms. In the fourth 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 fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cr3+, and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Cr3+ atom. In the ninth 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 tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom. In the thirteenth 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 fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH9(CN2)3 by Materials Project

CrC2N3H4CNH3N2H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules; two methylamine molecules; two nitrogen molecules; and one CrC2N3H4 ribbon oriented in the (1, 0, 0) direction. In the CrC2N3H4 ribbon, there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted hexagonal bipyramidal geometry to two equivalent C2+, four N3-, and two equivalent H1+ atoms. Both Cr–C bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Cr–N bond lengths. Both Cr–H bond lengths are 1.81 Å. In the second Cr3+ site, Cr3+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cr–N bond lengths are 1.87 Å. Both Cr–H bond lengths are 1.84 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.41 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Cr3+ and one N3- atom. The N–N bond length is 1.19 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Cr3+ and one N3- atom. In the third N3- site, N3- is bonded in a linear geometry to two C2+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Cr3+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to six Cl1- atoms. There are a spread of Cr–Cl bond distances ranging from 2.16–2.76 Å. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Cl bond distances ranging from 2.32–2.37 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.32 Å) and four longer (2.37 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.40 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
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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 KRb2CrF6 by Materials Project

Rb2KCrF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are eight shorter (3.11 Å) and four longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.36 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.57 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent CrF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one CrF6 octahedra, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of K–F bond distances ranging from 2.54–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH15S2O15 by Materials Project

CrH15S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrTe4Au by Materials Project

CrAuTe4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CrAuTe4 sheet oriented in the (1, 0, 0) direction. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share edges with two equivalent CrTe6 octahedra and edges with four equivalent AuTe6 octahedra. There are two shorter (2.73 Å) and four longer (2.76 Å) Cr–Te bond lengths. Au5+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AuTe6 octahedra and edges with four equivalent CrTe6 octahedra. There are four shorter (2.72 Å) and two longer (3.32 Å) Au–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent Au5+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Au5+ atom.

36 MATERIALS SCIENCE↗