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DOE OSTI2020

Materials Data on SrLa4Cr5O15 by Materials Project

SrLa4Cr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are two shorter (2.77 Å) and ten longer (2.83 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.79 Å. There are three 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 six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 1.96 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 six CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2CoP3 by Materials Project

Cr2CoP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Cr–P bond distances ranging from 2.26–2.37 Å. In the second Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.26–2.38 Å. In the third Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–P bond distances ranging from 2.30–2.39 Å. In the fourth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cr–P bond distances ranging from 2.32–2.41 Å. In the fifth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the sixth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. In the seventh Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–P bond distances ranging from 2.31–2.43 Å. In the eighth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Cr–P bond distances ranging from 2.32–2.42 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.24–2.37 Å. In the second Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the third Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the fourth Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.25–2.37 Å. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the seventh P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eighth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the ninth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the tenth P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eleventh P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the twelfth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Fe33C4 by Materials Project

Th3Fe33C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted L-shaped geometry to ten Fe and two C atoms. There are a spread of Th–Fe bond distances ranging from 3.11–3.28 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Th–C bond lengths. In the second Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are a spread of Th–C bond distances ranging from 2.66–2.69 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are two shorter (2.66 Å) and one longer (2.69 Å) Th–C bond lengths. There are thirty-five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the ninth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, faces with nine FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.67 Å. In the tenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eleventh Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.70 Å. In the twelfth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with three FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with six FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.72 Å. In the thirteenth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.71 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with five FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, faces with ten FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.87 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.69 Å. The Fe–C bond length is 1.89 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.65 Å) and one longer (2.70 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.48 Å) and one longer (2.76 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.71 Å. The Fe–C bond length is 1.87 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with seven FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, edges with three FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with seven FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are one shorter (2.65 Å) and one longer (2.73 Å) Fe–Fe bond lengths. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.74 Å. The Fe–C bond length is 1.86 Å. In the thirty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. There are five inequivalent C sites. In the first C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra, corners with three CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–86°. In the third C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the fourth C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 86°. In the fifth C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra and corners with four CTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cr13O28 by Materials Project

Ba4Cr13O28 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with two equivalent CrO4 tetrahedra, edges with three CrO6 octahedra, edges with three CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, a cornercorner with one CrO4 tetrahedra, edges with three CrO6 octahedra, edges with three CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three CrO4 tetrahedra, edges with three CrO6 octahedra, edges with two equivalent CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three CrO4 tetrahedra, edges with three CrO6 octahedra, an edgeedge with one CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. There are eleven inequivalent Cr+3.69+ sites. In the first Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.73–2.18 Å. In the second Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with two equivalent CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.75–2.10 Å. In the third Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the fourth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. In the fifth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the sixth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.00 Å. In the seventh Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cr–O bond distances ranging from 1.92–2.04 Å. In the eighth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the ninth Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cr–O bond distances ranging from 1.76–1.88 Å. In the tenth Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.78 Å) and one longer (1.90 Å) Cr–O bond length. In the eleventh Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–59°. There is three shorter (1.78 Å) and one longer (1.88 Å) Cr–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+3.69+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+3.69+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.69+ atoms. In the eighteenth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NaSr2(SbO4)3 by Materials Project

NaBa2Sr2(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.06 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is two shorter (1.91 Å) and four longer (2.08 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sb–O bond distances ranging from 1.91–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–La bond lengths are 3.33 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. Both Mg–La bond lengths are 3.37 Å. Both Mg–Y bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.37 Å. There are one shorter (3.35 Å) and one longer (3.36 Å) Mg–La bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.52 Å. Both Mg–Y bond lengths are 3.32 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent LaMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe29Si5 by Materials Project

Y4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Y–Fe bond distances ranging from 2.91–3.32 Å. The Y–Si bond length is 3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.28 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Y–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.43–3.01 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.42–3.00 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.84 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. Both Fe–Si bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. Both Fe–Si bond lengths are 2.72 Å. In the seventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. The Fe–Si bond length is 2.56 Å. In the eighth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.51 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.38 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.43 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form distorted FeY3Fe8Si cuboctahedra that share corners with sixteen FeY2Fe8Si2 cuboctahedra, edges with seven FeY3Fe8Si cuboctahedra, and faces with thirteen FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.49 Å. In the twelfth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Y, eight Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with eighteen FeY2Fe8Si2 cuboctahedra, edges with six FeY3Fe8Si cuboctahedra, and faces with fourteen FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to one Y, eleven Fe, and two Si atoms. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPt2 by Materials Project

InPt2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are ten inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Pt and five In atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with six PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with nine PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.96 Å. There are three shorter (2.84 Å) and two longer (2.88 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra and faces with six PtIn6Pt6 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.95 Å) Pt–Pt bond lengths. There are four shorter (2.88 Å) and two longer (2.93 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–2.93 Å. All Pt–In bond lengths are 2.86 Å. In the fourth Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with two equivalent PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, and faces with seven PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.89–2.95 Å. There are a spread of Pt–In bond distances ranging from 2.86–2.90 Å. In the fifth Pt site, Pt is bonded to eight Pt and four In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with seven PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.81 Å) and two longer (2.90 Å) Pt–In bond lengths. In the sixth Pt site, Pt is bonded in a distorted square co-planar geometry to eight Pt and four equivalent In atoms. All Pt–Pt bond lengths are 2.97 Å. All Pt–In bond lengths are 2.81 Å. In the seventh Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.98 Å. In the eighth Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.78–3.00 Å. In the ninth Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four In atoms. Both Pt–Pt bond lengths are 2.82 Å. There are a spread of Pt–In bond distances ranging from 2.75–2.90 Å. In the tenth Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to ten Pt atoms. In the second In site, In is bonded in a 10-coordinate geometry to ten Pt atoms. In the third In site, In is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to eight Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.24 Å. In the second Mg site, Mg is bonded to three Mg and nine Ti atoms to form distorted MgMg3Ti9 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–2.99 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg7Ti5 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eighteen MgMg7Ti5 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are two shorter (2.90 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.08 Å. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with eight MgMg3Ti9 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UFe5Si2Ni5 by Materials Project

UFe5Ni5Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to ten Fe, eight Ni, and two equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 3.00–3.16 Å. There are a spread of U–Ni bond distances ranging from 2.74–3.15 Å. Both U–Si bond lengths are 2.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, three Fe, five Ni, and two equivalent Si atoms to form distorted FeU2Fe3Si2Ni5 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with three NiU2Fe6Si2Ni2 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with nine FeU2Fe3Si2Ni5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.59 Å. There are a spread of Fe–Ni bond distances ranging from 2.44–2.62 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to two equivalent U, three Fe, five Ni, and two equivalent Si atoms to form distorted FeU2Fe3Si2Ni5 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with three NiU2Fe6Si2Ni2 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with nine FeU2Fe3Si2Ni5 cuboctahedra. The Fe–Fe bond length is 2.33 Å. There are a spread of Fe–Ni bond distances ranging from 2.36–2.68 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted FeU2Fe4Si2Ni4 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, edges with four NiU2Fe4Si2Ni4 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with eight FeU2Fe3Si2Ni5 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.55 Å) Fe–Ni bond lengths. Both Fe–Si bond lengths are 2.52 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to one U, five Fe, and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. In the second Ni site, Ni is bonded to two equivalent U, six Fe, two equivalent Ni, and two equivalent Si atoms to form distorted NiU2Fe6Si2Ni2 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, edges with four NiU2Fe4Si2Ni4 cuboctahedra, faces with four NiU2Fe4Si2Ni4 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Si bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted NiU2Fe4Si2Ni4 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with two equivalent NiU2Fe6Si2Ni2 cuboctahedra, edges with six FeU2Fe3Si2Ni5 cuboctahedra, faces with four NiU2Fe6Si2Ni2 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. Both Ni–Si bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted NiU2Fe4Si2Ni4 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with two equivalent NiU2Fe6Si2Ni2 cuboctahedra, edges with six FeU2Fe3Si2Ni5 cuboctahedra, faces with four NiU2Fe6Si2Ni2 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Si bond lengths are 2.47 Å. Si is bonded in a 10-coordinate geometry to one U, five Fe, three Ni, and one Si atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are two shorter (3.15 Å) and one longer (3.24 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg9Ti3 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg9Ti3 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.14 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with five equivalent TiMg6Ti6 cuboctahedra, corners with thirteen MgMg5Ti7 cuboctahedra, edges with six MgMg7Ti5 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.99–3.28 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with eighteen TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg5Ti7 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.01 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are two shorter (2.93 Å) and one longer (3.24 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to nine Mg and three Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with seven TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(V3S4)4 by Materials Project

Ba(V3S4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.38 Å. There are nine inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–S bond distances ranging from 2.30–2.55 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.59 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.60 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. In the ninth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.32–2.60 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the tenth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SiNi by Materials Project

Mn2NiSi crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, faces with six equivalent NiMn8Si4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.56 Å. All Mn–Si bond lengths are 2.51 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent SiMn8Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with six equivalent SiMn8Ni4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Si bond lengths are 2.56 Å. Ni is bonded to eight Mn and four equivalent Si atoms to form NiMn8Si4 cuboctahedra that share corners with four equivalent NiMn8Si4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.51 Å. Si is bonded to eight Mn and four equivalent Ni atoms to form SiMn8Ni4 cuboctahedra that share corners with four equivalent SiMn8Ni4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg6 by Materials Project

CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.45 Å. Both Mg–Y bond lengths are 3.35 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.48 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent CaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CrAs3 by Materials Project

CrMn2As3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Cr–As bond distances ranging from 2.38–2.60 Å. In the second Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.38–2.59 Å. In the third Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.38–2.59 Å. In the fourth Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.39–2.60 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.61 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.38–2.59 Å. In the fifth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.60 Å. In the sixth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.62 Å. In the seventh Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–As bond distances ranging from 2.39–2.56 Å. In the eighth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.59 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two Cr5+ and four Mn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two Cr5+ and four Mn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to four Cr5+ and two Mn2+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the ninth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the tenth As3- site, As3- is bonded in a 6-coordinate geometry to four Cr5+ and two Mn2+ atoms. In the eleventh As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the twelfth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (2.98 Å) and four longer (3.03 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.25 Å) and two longer (3.30 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with five MgCe6Mg6 cuboctahedra, edges with thirteen CeCe7Mg5 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.42 Å. There are a spread of Mg–Ce bond distances ranging from 3.52–3.57 Å. In the second Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with nine MgCe5Mg7 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with eight MgCe5Mg7 cuboctahedra, and faces with twelve CeCe7Mg5 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.30–3.46 Å. In the third Mg site, Mg is bonded to seven Mg and five Ce atoms to form distorted MgCe5Mg7 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with eight MgCe5Mg7 cuboctahedra, edges with ten CeCe7Mg5 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Ce bond distances ranging from 3.39–3.59 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with five CeCe7Mg5 cuboctahedra, edges with thirteen MgCe5Mg7 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.08–3.65 Å. In the second Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with eight CeCe7Mg5 cuboctahedra, edges with ten MgCe5Mg7 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.14 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with nine MgCe5Mg7 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with eight CeCe7Mg5 cuboctahedra, and faces with twelve MgCe5Mg7 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.

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