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DOE OSTI2020

Materials Data on Cr(MoS2)2 by Materials Project

Cr(MoS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mo–S bond distances ranging from 2.37–2.64 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.45–2.51 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.45–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4UCr2S9 by Materials Project

Ba4UCr2S9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six S2- atoms to form distorted US6 pentagonal pyramids that share faces with two CrS6 octahedra. There are three shorter (2.67 Å) and three longer (2.72 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent CrS6 octahedra. All U–S bond lengths are 2.69 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. All Cr–S bond lengths are 2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.45 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a faceface with one CrS6 octahedra and a faceface with one US6 pentagonal pyramid. There are three shorter (2.42 Å) and three longer (2.46 Å) Cr–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one U4+, and one Cr3+ atom. In the second S2- site, S2- is bonded to four Ba2+, one U4+, and one Cr3+ atom to form distorted SBa4UCr octahedra that share corners with eight SBa4UCr octahedra, an edgeedge with one SBa4Cr2 octahedra, and faces with five SBa4UCr octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one U4+, and one Cr3+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and two Cr3+ atoms to form distorted SBa4Cr2 octahedra that share corners with seven SBa4UCr octahedra, edges with two SBa4Cr2 octahedra, and faces with four SBa4UCr octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifth S2- site, S2- is bonded to four Ba2+ and two equivalent Cr3+ atoms to form distorted SBa4Cr2 octahedra that share corners with eight SBa4UCr octahedra, edges with two equivalent SBa4Cr2 octahedra, and faces with two equivalent SBa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 26–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCr2Ni3(PO4)6 by Materials Project

Li4VCr2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.05–2.58 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 1.95–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.37 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.29 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 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 VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. 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 a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SmV3CrO12 by Materials Project

SmLa3V3CrO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six VO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.83 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Cu(SeS)2 by Materials Project

Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.33 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–Se bond lengths are 2.35 Å. Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa(BiO3)2 by Materials Project

CrGa(BiO3)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (2.01 Å) and three longer (2.06 Å) Cr–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.97 Å) and three longer (2.08 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.47 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.46 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+, one Ga3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+, one Ga3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3VCr7O24 by Materials Project

Sm3La5VCr7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.77 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are five shorter (2.74 Å) and seven longer (2.75 Å) Sm–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Cr–O bond length. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one V3+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Comparative Planetary Mineralogy: Valence State Partitioning of Cr, Fe, Ti, and V Among Crystallographic Sites in Olivine, Pyroxene, and Spinel from Planetary Basalts

We have considered the valence-state partitioning of Cr, Fe, Ti, and V over crystallographic sites in olivine, pyroxene, and spinel from planetary basalts. The sites that accommodate these cations are the M2 site (6-8 coordinated) and M1 site (6 coordinated) in pyroxene, the M2 site (6-8 coordinated) and M1 site (6 coordinated) in olivine, and the tetrahedral and octahedral sites in spinel. The samples we studied are basalts from Earth, Moon, and Mars, which have fO2 conditions that range from IW-2 (Moon) to IW+6 (Earth) with Mars somewhere between at IW to IW+2. In this range of fO2 the significant elemental valences are (from low to high fO2) Ti4+, V3+, Fe2+, Cr2+, Cr3+, V3+, V4+, and Fe3+. V2+ and Ti3+ play a minor role in the phases considered for the Moon, and are probably in very low concentrations. V5+ plays a minor role in these phases in terrestrial basalts because it is probably in lower abundance than V4+ and it has an ionic radii that is so small (0.054 nm, 6- coordinated,[1]) that it is almost at the lower limit for octahedral coordination. The role of Cr2+ in the Moon is significant, as Sutton et al. [2] found that lunar olivine contains mostly Cr2+ while coexisting pyroxene contains mostly Cr3+. Hanson one vacancy only accommodates one V4+. Thus more vacancies are required in V4+ substitutions into olivine. In the Moon V3+ is much more abundant than V4+ [7, 8]. Thus in lunar chromite V3+ follows Cr3+, whereas in Earth V4+ (which is much greater in abundance than V3+) follows Ti4+ (eg in ulv spinel). We could go on in this vein for some time but space limitations do not permit us to do so.

Papike, J. J.↗
DOE OSTI2020

Materials Data on Li4Cr2Ni3Sn(PO4)6 by Materials Project

Li4Cr2Ni3Sn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.08–2.51 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 2.01–2.60 Å. In the third 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 2.07–2.75 Å. In the fourth 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 2.04–2.76 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one SnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.38 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.36 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.25 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.19 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 SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Sn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Cr3+, one Sn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Sn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4TiCr4O15 by Materials Project

BaLa4TiCr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.82 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.86 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.95 Å) and two longer (1.97 Å) Ti–O bond length. 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 two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.00 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.97 Å) and two longer (1.98 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrAgSn(SeS)2 by Materials Project

CrAgSn(SeS)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to three Se2- and three S2- atoms to form CrSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent CrSe3S3 octahedra, and edges with four equivalent SnSe3S3 octahedra. There are one shorter (2.55 Å) and two longer (2.58 Å) Cr–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Cr–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are two shorter (2.56 Å) and two longer (2.57 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.58 Å) and two longer (2.62 Å) Ag–S bond lengths. Sn4+ is bonded to three Se2- and three S2- atoms to form SnSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent SnSe3S3 octahedra, and edges with four equivalent CrSe3S3 octahedra. There are two shorter (2.73 Å) and one longer (2.75 Å) Sn–Se bond lengths. There are one shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cr3+, one Ag1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCr2AgSn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6Cd(CuO6)2 by Materials Project

Cr6Cd(CuO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent CdO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CdO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CdO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Cu–O bond lengths. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. All Cd–O bond lengths are 2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the second O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with six OCr3Cd tetrahedra, corners with three OCr3Cu trigonal pyramids, and edges with three OCr3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, edges with two OCr3Cd tetrahedra, and an edgeedge with one OCr3Cu trigonal pyramid. In the eighth O2- site, O2- is bonded to three Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three OCr3Cd tetrahedra, corners with six OCr3Cu trigonal pyramids, and an edgeedge with one OCr3Cd tetrahedra. In the ninth O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with four OCr3Cu trigonal pyramids and edges with three OCr3Cd tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with six OCr3Cd tetrahedra, a cornercorner with one OCr3Cu trigonal pyramid, and edges with three OCr3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCu(PS3)2 by Materials Project

CuCrP2S6 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two CuCrP2S6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.44–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.22 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.09 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaMgCr(SiO3)4 by Materials Project

NaCaMgCr(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCo(PO4)2 by Materials Project

CrCo(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.93–2.16 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 a cornercorner with one CoO6 octahedra, corners with three equivalent CrO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CoO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3In(CoS4)2 by Materials Project

Cr3In(CoS4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are three shorter (2.27 Å) and one longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent CrS6 octahedra. All In–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2(SeS)2 by Materials Project

Cr2Zn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.43 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–S bond lengths are 2.43 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr2(SeS)2 by Materials Project

Cr2Mn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six MnS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.55 Å. All Cr–S bond lengths are 2.44 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mn–S bond lengths are 2.45 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Mn–Se bond lengths are 2.44 Å. Se2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SeMnCr3 tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗