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DOE OSTI2020

Materials Data on BaLa3TiCr3O12 by Materials Project

BaLa3TiCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 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 2.66–3.21 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.97 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 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, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is two shorter (1.95 Å) and four longer (2.00 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, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(PS3)3 by Materials Project

Cr(PS3)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Cr(PS3)3 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to five S2- atoms to form CrS5 square pyramids that share edges with two PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the third Cr3+ site, Cr3+ is bonded to five S2- atoms to form distorted CrS5 trigonal bipyramids that share an edgeedge with one PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.41 Å. In the fourth Cr3+ site, Cr3+ is bonded to one P5+ and four S2- atoms to form distorted CrPS4 trigonal bipyramids that share edges with two PS4 tetrahedra. The Cr–P bond length is 2.24 Å. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 square pyramid. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.25 Å. In the fifth P5+ site, P5+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.17 Å. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.13 Å. In the eighth P5+ site, P5+ is bonded in a distorted L-shaped geometry to one Cr3+ and two S2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) P–S bond lengths. In the ninth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one CrS5 square pyramid. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. In the tenth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.96–2.25 Å. In the eleventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one PS4 tetrahedra and an edgeedge with one CrPS4 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. In the twelfth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one PS4 tetrahedra and an edgeedge with one CrPS4 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.00–2.13 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. There is one shorter (1.94 Å) and one longer (2.04 Å) S–S bond length. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The S–S bond length is 2.05 Å. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ and one S2- atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the nineteenth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. There is one shorter (1.94 Å) and one longer (2.03 Å) S–S bond length. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-fifth S2- site, S2- is bonded in a single-bond geometry to one S2- atom. In the twenty-sixth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to one Cr3+ and one S2- atom. In the thirtieth S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-second S2- site, S2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Cr3+ and one S2- atom. In the thirty-fifth S2- site, S2- is bonded in a single-bond geometry to one S2- atom. In the thirty-sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrAg(PSe3)2 by Materials Project

CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCu(PSe3)2 by Materials Project

CrCu(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrCu(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Cr–Se bond lengths are 2.56 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.65–2.71 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCrO4 by Materials Project

Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.23 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 LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(SiO3)2 by Materials Project

LiCrSi2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.83 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five SiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CrH5C4O11 by Materials Project

Na2CrH3(C2O5)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Na2CrH3(C2O5)2 framework. In the Na2CrH3(C2O5)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cr3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3Cr(PO4)4 by Materials Project

Li5CrMn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 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 2.04–2.74 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.73 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.44 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.49 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.53 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, edges with two LiO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted OLiMn2P trigonal pyramids that share a cornercorner with one OLiMnCrP tetrahedra and corners with two equivalent OLiMn2P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn2+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMn2P trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMnCrP tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaCr2(MoO6)2 by Materials Project

Sr3LaCr2(MoO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. There are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mo–O bond distances ranging from 1.99–2.03 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Mo–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo+4.50+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Synthesis of Ti Oxides at Reducing Conditions: Implications for Beamline Standards and Cosmochemistry

These initial experiments demonstrate the great potential for synthesizing customized compounds for use as standards, or in buffering experiments at reducing conditions. We are also investigating Cr and V oxides, as well as compounds containing these elements such as FeV2O4 and FeCr2O4. Oxygen fugacity exerts a major control on mineral major element chemistry and elemental valence of minerals in any plane-tary compositional system [1]. For Earth, Fe is multivalent ranging from nearly Fe0 at low fO2 in the deep mantle to Fe2+ to Fe3+ at high low fO2. For solar nebular and meteoritic materials fO2 ranges from near IW to ~10 log fO2 units below the IW buffer [1]. Phases in CAIs, for example, contain no Fe2+, but may contain Ti4+, Ti3+, or Ti2+, and Cr3+ or Cr2+, and V3+ or V2+ [1,2,3]. De-tailed study of inclusions may reveal important differences in fO2 thus reflecting different environments in the solar nebula [4]. XANES, FEG-SEM, and TEM can reveal such variations in micro and nano samples such as Stardust and cosmic dust particles [5], but successful application to reduced conditions depends upon the availability of well characterized standards. Acquiring appropriate standards for reduced phases that contain Ti3+ or Ti2+, Cr3+ or Cr2+, and V3+ or V2+ can be a challenge. Here we report our preliminary results at synthesizing reduced Ti bearing standards, and focus on the preliminary characterization.

Righter, K.↗
DOE OSTI2020

Materials Data on Sr2CrOsO6 by Materials Project

Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.00 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCrO4 by Materials Project

Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two equivalent Cr3+ atoms to form OLi3VCr2 octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six OLi3V2Cr octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCr3O8 by Materials Project

Li4VCr3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are five shorter (2.03 Å) and one longer (2.05 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of corner and edge-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of corner and edge-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, one V3+, and two equivalent Cr3+ atoms to form OLi3VCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrAg(PS3)2 by Materials Project

CrAg(PS3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one CrAg(PS3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one AgS6 octahedra and edges with two equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with two equivalent AgS6 octahedra. There are a spread of Ag–S bond distances ranging from 2.74–2.88 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4CrSe7 by Materials Project

Yb4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 square pyramids that share corners with four YbSe6 octahedra, corners with four equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, and faces with two equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 15–93°. There are a spread of Yb–Se bond distances ranging from 2.82–3.55 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, corners with two equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with four YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Yb–Se bond distances ranging from 2.99–3.07 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, an edgeedge with one YbSe7 pentagonal bipyramid, and edges with three equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.05 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with three equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.24 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three YbSe6 octahedra, corners with four equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and an edgeedge with one YbSe7 square pyramid. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SeYb4Cr trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb5 trigonal bipyramids, edges with three equivalent SeYb3Cr2 square pyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Cr3+, and one Se2- atom. The Se–Se bond length is 2.46 Å. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Se2- atom. In the fourth Se2- site, Se2- is bonded to five Yb+2.75+ atoms to form distorted SeYb5 trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb4Cr trigonal bipyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth Se2- site, Se2- is bonded to four Yb+2.75+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb4 tetrahedra, corners with eight SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, and edges with two SeYb4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SeYb3Cr2 square pyramids that share corners with four SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, edges with two equivalent SeYb4 tetrahedra, and edges with three equivalent SeYb4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(FeSe2)2 by Materials Project

Cr(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.53 Å) and four longer (2.56 Å) Cr–Se bond lengths. Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–Se bond distances ranging from 2.40–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cr3+ and three equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCrCuSi2 by Materials Project

UCrCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.03 Å. Cr3+ is bonded to four equivalent Si4- atoms to form CrSi4 tetrahedra that share corners with four equivalent CrSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Cr–Si bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent CrSi4 tetrahedra. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Cr3+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa3(FeSe4)2 by Materials Project

CrGa3(FeSe4)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one CrGa3(FeSe4)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent CrSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.37–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one CrSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the second Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with two equivalent CrSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and corners with four equivalent CrSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded to one Fe2+ and three Ga3+ atoms to form distorted corner-sharing SeGa3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗