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DOE OSTI2020

Materials Data on HfCr2 by Materials Project

HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and four longer (2.52 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. In the third Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Cr20(GaSe10)4 by Materials Project

Cr20Zn5(GaSe10)4 is Spinel-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.50–2.61 Å. In the fourth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with three ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.59 Å. In the fifth Cr+2.90+ site, Cr+2.90+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.50 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.49 Å) and three longer (2.50 Å) Ga–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+2.90+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.90+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with nine SeCr3Ga trigonal pyramids and edges with three equivalent SeZnCr3 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the seventh Se2- site, Se2- is bonded to three equivalent Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form distorted SeCr3Ga trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids. In the ninth Se2- site, Se2- is bonded to three Cr+2.90+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Cr+2.90+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with six SeZnCr3 trigonal pyramids and edges with three SeCr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCrCo by Materials Project

CoCrTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. There are two shorter (2.95 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta and six Co atoms to form distorted CrTa6Co6 cuboctahedra that share corners with four equivalent CoTa6Cr4Co2 cuboctahedra, corners with fourteen CrTa6Co6 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with four equivalent CrTa6Cr4Co2 cuboctahedra, and faces with fourteen CoTa6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.31–2.45 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with eight CrTa6Co6 cuboctahedra, corners with ten CoTa6Cr4Co2 cuboctahedra, edges with two equivalent CrTa6Cr4Co2 cuboctahedra, edges with four equivalent CoTa6Cr2Co4 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with ten CrTa6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.30–2.47 Å. Both Cr–Co bond lengths are 2.49 Å. In the third Cr site, Cr is bonded to six Ta, four equivalent Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with six CrTa6Co6 cuboctahedra, corners with twelve CoTa6Cr4Co2 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with eight equivalent CrTa6Cr4Co2 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.48 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four Cr, and two equivalent Co atoms to form CoTa6Cr4Co2 cuboctahedra that share corners with four equivalent CoTa6Cr2Co4 cuboctahedra, corners with eight CrTa6Co6 cuboctahedra, edges with six equivalent CoTa6Cr4Co2 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with twelve CrTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CoTa6Cr2Co4 cuboctahedra that share corners with eight CoTa6Cr4Co2 cuboctahedra, corners with ten CrTa6Cr4Co2 cuboctahedra, edges with two equivalent CoTa6Cr2Co4 cuboctahedra, edges with four equivalent CrTa6Cr4Co2 cuboctahedra, faces with eight CrTa6Co6 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.44 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3ZnCr8 by Materials Project

Cr8ZnAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr, four equivalent Zn, and one Al atom. All Cr–Cr bond lengths are 2.39 Å. All Cr–Zn bond lengths are 2.64 Å. The Cr–Al bond length is 2.73 Å. In the second Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.40 Å. There are four shorter (2.63 Å) and one longer (2.72 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.63 Å) and one longer (2.71 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr, one Zn, and four equivalent Al atoms. The Cr–Zn bond length is 2.71 Å. All Cr–Al bond lengths are 2.64 Å. Zn is bonded in a 8-coordinate geometry to ten Cr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to ten Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.99 Å) and three longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are two shorter (3.05 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the fourth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.99–3.15 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. Both Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Cr4Co2 cuboctahedra, corners with fourteen CrZr6Co6 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with four equivalent CrZr6Cr4Co2 cuboctahedra, and faces with fourteen CoZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Co6 cuboctahedra, corners with ten CoZr6Cr4Co2 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with ten CrZr6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.52 Å. Both Cr–Co bond lengths are 2.57 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with six CrZr6Co6 cuboctahedra, corners with twelve CoZr6Cr4Co2 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with eight equivalent CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CoZr6Cr4Co2 cuboctahedra that share corners with four equivalent CoZr6Cr2Co4 cuboctahedra, corners with eight CrZr6Co6 cuboctahedra, edges with six equivalent CoZr6Cr4Co2 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with twelve CrZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr4Co2 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Co6 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CrS2)5 by Materials Project

Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.91–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.91 Å) and two longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Co atoms. The Zr–Zr bond length is 3.04 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.91 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.87–3.01 Å. There are a spread of Zr–Co bond distances ranging from 2.87–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Cr4Co2 cuboctahedra, corners with ten CoZr6Cr2Co4 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.49 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CrZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Cr4Co2 cuboctahedra, corners with eight CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Cr2Co4 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with twelve CoZr6Cr2Co4 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.44–2.51 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with six CoZr6Cr2Co4 cuboctahedra, corners with twelve CrZr6Cr4Co2 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with eight equivalent CoZr6Cr2Co4 cuboctahedra, and faces with ten CrZr6Cr4Co2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr2Co4 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr2Co4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Zr and six Cr atoms to form CoZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Co4 cuboctahedra, corners with fourteen CoZr6Cr2Co4 cuboctahedra, edges with six CoZr6Cr2Co4 cuboctahedra, faces with four equivalent CoZr6Cr2Co4 cuboctahedra, and faces with fourteen CrZr6Cr4Co2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGa by Materials Project

NbCrGa is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.95–3.13 Å. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. The Nb–Nb bond length is 3.20 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are two shorter (3.05 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. There are two shorter (3.05 Å) and one longer (3.20 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ga atoms. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.61 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ga atoms to form distorted CrNb6Cr4Ga2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ga2 cuboctahedra, corners with ten GaNb6Cr2Ga4 cuboctahedra, edges with two equivalent CrNb6Cr4Ga2 cuboctahedra, edges with four equivalent GaNb6Cr2Ga4 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight GaNb6Cr6 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.61 Å) Cr–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cr atoms to form GaNb6Cr6 cuboctahedra that share corners with fourteen GaNb6Cr6 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent GaNb6Cr2Ga4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ga2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cr, and four Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ga2 cuboctahedra, corners with eight GaNb6Cr6 cuboctahedra, edges with two equivalent GaNb6Cr2Ga4 cuboctahedra, edges with four equivalent CrNb6Cr4Ga2 cuboctahedra, faces with two equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with ten GaNb6Cr6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.48–2.60 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cr, and four equivalent Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six GaNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ga2 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight equivalent GaNb6Cr2Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al41Cr6 by Materials Project

Er6Cr6Al41 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Cr bond length is 3.45 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.40 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to one Er, three Cr, and thirteen Al atoms. The Er–Er bond length is 3.42 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.38 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.47–2.71 Å. In the second Cr site, Cr is bonded to three equivalent Er and nine Al atoms to form distorted CrEr3Al9 cuboctahedra that share corners with three equivalent CrEr3Al9 cuboctahedra, edges with three equivalent AlEr2Al9Cr cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and faces with four AlEr2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.58–2.79 Å. In the third Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.62 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlEr2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er, two equivalent Cr, and six Al atoms. There are two shorter (2.65 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent Er, one Cr, and nine Al atoms to form distorted AlEr2Al9Cr cuboctahedra that share a cornercorner with one AlEr2Al9Cr cuboctahedra, an edgeedge with one AlEr2Al9Cr cuboctahedra, edges with two equivalent CrEr3Al9 cuboctahedra, faces with three CrEr3Al9 cuboctahedra, and faces with four equivalent AlEr2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.91 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are one shorter (2.69 Å) and one longer (2.99 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with three equivalent AlEr3Al9 cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and a faceface with one AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV4Cr4O18 by Materials Project

Li4TiV4Cr4O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–81°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.83 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four VO6 octahedra, edges with two VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–82°. There are a spread of Li–O bond distances ranging from 2.13–2.41 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 2.19–2.50 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.88–2.11 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+4.25+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three OLi2V2Cr square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+4.25+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent V+4.25+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+4.25+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with five OLi2Ti2V trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2Ti2V trigonal bipyramids, and edges with five OLi2Ti2V trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, edges with three OLi2V2Cr square pyramids, and edges with two equivalent OLi2TiCr2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.25+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Cr+2.75+ atoms to form distorted OLi2TiCr2 trigonal bipyramids that share corners with two equivalent OLi2TiCr2 trigonal bipyramids, edges with two equivalent OLi2V2Cr square pyramids, and edges with four OLi2Cr3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr5Sn3O16 by Materials Project

Li4Cr5Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with five CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.77–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.78–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 2.06–2.08 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SnO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms to form distorted corner-sharing OLiCrSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.20+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr3 tetrahedra and an edgeedge with one OLiCr2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+3.20+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr+3.20+ atoms to form distorted OLiCr3 tetrahedra that share corners with two equivalent OLiCr2Sn tetrahedra and corners with two equivalent OLiCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr5Fe3O16 by Materials Project

Li4Cr5Fe3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is three shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. There are four inequivalent Cr+3.80+ sites. In the first Cr+3.80+ site, Cr+3.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent FeO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr+3.80+ site, Cr+3.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the third Cr+3.80+ site, Cr+3.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fourth Cr+3.80+ site, Cr+3.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.80+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Cr+3.80+ atoms to form distorted OLiCr3 tetrahedra that share corners with two equivalent OLiCr2Fe tetrahedra, corners with five OLiCr3 trigonal pyramids, and edges with three OLiCr2Fe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.80+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three equivalent OLiCr2Fe tetrahedra, corners with four OLiCr3 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.80+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with two equivalent OLiCr3 tetrahedra, corners with seven OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.80+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Cr+3.80+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with three OLiCr3 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two OLiCr2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.80+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with six OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr2Fe tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.80+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Cr+3.80+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with two equivalent OLiCrFe2 tetrahedra, corners with three OLiCr3 trigonal pyramids, and edges with two OLiCr2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr+3.80+, and two equivalent Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with four OLiCr3 tetrahedra, corners with two equivalent OLiCr2Fe trigonal pyramids, and edges with two equivalent OLiCr2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.80+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.80+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cr2B4PO16 by Materials Project

Na6Cr2B4PO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Cr–O bond length. In the third Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Cr–O bond length. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr2 by Materials Project

Cr2Nb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Nb and ten Cr atoms. All Nb–Nb bond lengths are 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.70–3.04 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and eight Cr atoms. There are two shorter (3.03 Å) and two longer (3.16 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.65–2.85 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Nb and ten Cr atoms. There are a spread of Nb–Cr bond distances ranging from 2.70–2.95 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of distorted face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.76 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Nb and eight Cr atoms. There are a spread of Cr–Cr bond distances ranging from 2.54–2.75 Å. In the third Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.60–2.68 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to six Nb and six Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Te6 by Materials Project

Cr5Te6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.73–2.93 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.74–2.87 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Te bond distances ranging from 2.74–2.91 Å. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.82–2.86 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.79–2.89 Å. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.83 Å) and two longer (2.90 Å) Cr–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+2.40+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.40+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the sixth Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Cr3(B4Ru9)2 by Materials Project

Ti8Cr3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.69 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.90 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.70 Å) and two longer (2.88 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.79–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.31 Å. There are four shorter (2.61 Å) and four longer (2.78 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.30 Å. There are four shorter (2.63 Å) and four longer (2.80 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the third Cr site, Cr is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) Cr–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Ru–B bond lengths. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. In the ninth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the tenth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.78 Å. There are two shorter (2.15 Å) and four longer (2.21 Å) B–Ru bond lengths. In the sixth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnCr by Materials Project

ZrCrMn crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Mn atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Mn atoms. The Zr–Zr bond length is 3.01 Å. There are two shorter (2.93 Å) and three longer (2.94 Å) Zr–Cr bond lengths. There are four shorter (2.93 Å) and three longer (2.94 Å) Zr–Mn bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two Cr, and four Mn atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with four CrZr6Mn2Cr4 cuboctahedra, corners with eight MnZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Mn4Cr2 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with twelve MnZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.56 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.56 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Mn bond lengths. In the third Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Cr atoms to form MnZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Mn4Cr2 cuboctahedra, corners with fourteen MnZr6Cr6 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with four MnZr6Mn4Cr2 cuboctahedra, and faces with fourteen CrZr6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with six MnZr6Cr6 cuboctahedra, corners with twelve CrZr6Mn4Cr2 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with eight MnZr6Mn4Cr2 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S6 by Materials Project

Cr5S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.39 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Cr–S bond lengths are 2.49 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–S bond lengths. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.47 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are three shorter (2.41 Å) and three longer (2.47 Å) Cr–S bond lengths. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Cr–S bond lengths are 2.42 Å. In the seventh Cr+2.40+ site, Cr+2.40+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗