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DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Ge by Materials Project

Ni15Al4Ge is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the seventh Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, a faceface with one GeNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeMn4CoO15 by Materials Project

Sr4CeMn4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.56–2.75 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Ce3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17(GeSe)4 by Materials Project

Ni17(GeSe)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni17(GeSe)4 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.55 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.64 Å. Both Ni–Ge bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.50 Å. Both Ni–Se bond lengths are 2.33 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.32 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Both Ni–Se bond lengths are 2.33 Å. In the eighth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the ninth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the tenth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the eleventh Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the twelfth Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.28 Å) and four longer (2.56 Å) Ni–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, faces with eight NiNi8Ge4 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the third Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the fourth Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg5Mo2(WO10)3 by Materials Project

Sr10Mg5Mo2(WO10)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five WO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are five shorter (2.08 Å) and one longer (2.09 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All Mg–O bond lengths are 2.08 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All W–O bond lengths are 1.95 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All W–O bond lengths are 1.95 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. All Mo–O bond lengths are 1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CoRuO6 by Materials Project

Ba2CoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.87–3.00 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ru–O bond distances ranging from 1.94–2.04 Å. In the third Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded to four Ba2+, one Ru6+, and one Co2+ atom to form distorted corner-sharing OBa4CoRu octahedra. The corner-sharing octahedral tilt angles are 7°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ni and four Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn2Ni10 cuboctahedra, edges with four equivalent MnGa4Ni8 cuboctahedra, edges with twenty NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.65 Å. In the second Mn site, Mn is bonded to eight Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with twelve NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Ga bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.67 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn2Ni10 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Ni–Ga bond lengths are 2.65 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six MnGa4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Mn and ten Ni atoms to form GaMn2Ni10 cuboctahedra that share corners with four equivalent GaMn2Ni10 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn2Ni10 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra. In the third Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ti3Nb4O24 by Materials Project

Ba8Ti3Nb4O24 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (2.99 Å) Ba–O bond lengths. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.90–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ti–O bond lengths. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.28 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.87 Å) and three longer (2.25 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd4Ti3Mn(Cu2O11)2 by Materials Project

Ba4Nd4Ti3Mn(Cu2O11)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MnO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent MnO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.85–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.40 Å) Cu–O bond lengths. In the third Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.42 Å) Cu–O bond lengths. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.41 Å) Cu–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Mn7+, and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li(IrO4)3 by Materials Project

LiBa4(IrO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two LiO6 octahedra, and faces with six IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ba–O bond distances ranging from 2.86–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. There are five inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 1.93–2.08 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the fourth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the fifth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTi4CrO15 by Materials Project

Ba4LaTi4CrO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.79 Å. Both O–La bond lengths are 2.85 Å. Both O–Cr bond lengths are 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 2.01 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Mg by Materials Project

MgEr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve ErEr10Mg2 cuboctahedra, and faces with twenty ErEr10Mg2 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Er bond lengths. There are eleven inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Er–Er bond lengths. In the third Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.45 Å) and three longer (3.51 Å) Er–Er bond lengths. In the fourth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Er bond lengths are 3.40 Å. In the fifth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the sixth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the seventh Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eighth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.51 Å. In the ninth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Er–Er bond lengths. In the tenth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eleventh Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. All Er–Er bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12SrCa3(Ru2O9)4 by Materials Project

Ba12SrCa3(Ru2O9)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one SrO6 octahedra, a faceface with one CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.02 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sr–O bond lengths are 2.37 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ca–O bond lengths are 2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. There are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.54 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with four OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with four OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Y, and one Co atom. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the eighth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with three OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with two OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with thirteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with four OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with two OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Nd2Se3)4 by Materials Project

Ca(Nd2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.00–3.23 Å. There are eight inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.22 Å. In the third Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.20 Å. In the fourth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.20 Å. In the fifth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two NdSe8 hexagonal bipyramids, and faces with eight NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the sixth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with eight NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.20 Å. In the seventh Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, edges with four NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.00–3.21 Å. In the eighth Nd+2.75+ site, Nd+2.75+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven NdSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three NdSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.22 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeCaNd5 octahedra, edges with six SeNd6 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeNd6 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five Nd+2.75+ atoms to form distorted SeCaNd5 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeCaNd5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the twelfth Se2- site, Se2- is bonded to six Nd+2.75+ atoms to form distorted SeNd6 octahedra that share corners with fifteen SeNd6 octahedra, edges with six SeCaNd5 octahedra, and faces with five SeNd6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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