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At least 1,369 records · Page 76
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DOE OSTI2017

Materials Data on LiHfMg6 by Materials Project

LiMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Hf atoms to form LiHf2Mg10 cuboctahedra that share corners with six equivalent LiHf2Mg10 cuboctahedra, corners with twelve MgLi2Hf2Mg8 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with fourteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.12–3.22 Å. Both Li–Hf bond lengths are 3.13 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. Both Mg–Hf bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with sixteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with six equivalent HfLi2Mg10 cuboctahedra, and faces with twelve MgLi2Hf2Mg8 cuboctahedra. There are six shorter (3.14 Å) and one longer (3.18 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.18 Å. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.18 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with sixteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, faces with six equivalent LiHf2Mg10 cuboctahedra, and faces with twelve MgLi2Hf2Mg8 cuboctahedra. The Mg–Mg bond length is 3.22 Å. Both Mg–Hf bond lengths are 3.17 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent LiHf2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent LiHf2Mg10 cuboctahedra, edges with four equivalent HfLi2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.10 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Hf atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLi2Mg10 cuboctahedra, corners with fourteen MgLi2Hf2Mg8 cuboctahedra, edges with two equivalent HfLi2Mg10 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with twelve MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra. Both Mg–Li bond lengths are 3.12 Å. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Both Mg–Hf bond lengths are 3.18 Å. Hf is bonded to two equivalent Li and ten Mg atoms to form HfLi2Mg10 cuboctahedra that share corners with six equivalent HfLi2Mg10 cuboctahedra, corners with twelve MgLi2Hf2Mg8 cuboctahedra, edges with four equivalent LiHf2Mg10 cuboctahedra, edges with fourteen MgLi2Hf2Mg8 cuboctahedra, faces with two equivalent LiHf2Mg10 cuboctahedra, faces with two equivalent HfLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Mg6ZnCu by Materials Project

Mg6CuZn is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.09 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, faces with six equivalent CuMg10Zn2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.03 Å. Both Mg–Zn bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are one shorter (3.01 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Cu2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. The Mg–Mg bond length is 3.01 Å. Both Mg–Cu bond lengths are 3.00 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. Cu is bonded to ten Mg and two equivalent Zn atoms to form CuMg10Zn2 cuboctahedra that share corners with six equivalent CuMg10Zn2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. Both Cu–Zn bond lengths are 3.03 Å. Zn is bonded to ten Mg and two equivalent Cu atoms to form ZnMg10Cu2 cuboctahedra that share corners with six equivalent ZnMg10Cu2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Mg6VCd by Materials Project

Mg6VCd is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with six equivalent CdMg10V2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. There are two shorter (3.10 Å) and five longer (3.11 Å) Mg–Mg bond lengths. Both Mg–V bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, faces with six equivalent VMg10Cd2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.14 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. V is bonded to ten Mg and two equivalent Cd atoms to form VMg10Cd2 cuboctahedra that share corners with six equivalent VMg10Cd2 cuboctahedra, corners with twelve MgMg8V2Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. Both V–Cd bond lengths are 3.07 Å. Cd is bonded to ten Mg and two equivalent V atoms to form CdMg10V2 cuboctahedra that share corners with six equivalent CdMg10V2 cuboctahedra, corners with twelve MgMg8V2Cd2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4(CuNi3)3 by Materials Project

Ta4(Ni3Cu)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to nine Ni and three Cu atoms to form TaCu3Ni9 cuboctahedra that share corners with two equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with five CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with nine NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the second Ta site, Ta is bonded to eight Ni and four Cu atoms to form TaCu4Ni8 cuboctahedra that share corners with two equivalent TaCu2Ni10 cuboctahedra, corners with eight equivalent NiTa4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.57–2.63 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the third Ta site, Ta is bonded to ten Ni and two equivalent Cu atoms to form TaCu2Ni10 cuboctahedra that share corners with two equivalent TaCu4Ni8 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.53–2.64 Å. Both Ta–Cu bond lengths are 2.60 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and six longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with fourteen NiTa4Cu2Ni6 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with six NiTa4Cu2Ni6 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. Both Ni–Cu bond lengths are 2.62 Å. In the third Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. There are one shorter (2.59 Å) and two longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.52–2.66 Å. In the fourth Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu2Ni10 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are one shorter (2.50 Å) and one longer (2.68 Å) Ni–Cu bond lengths. In the fifth Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu4Ni8 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cu bond distances ranging from 2.51–2.65 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four Ta and eight Ni atoms to form distorted CuTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight TaCu4Ni8 cuboctahedra, corners with eight NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. In the second Cu site, Cu is bonded to four Ta and eight Ni atoms to form CuTa4Ni8 cuboctahedra that share corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with ten NiTa4Cu4Ni4 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on V17S19 by Materials Project

V17S19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-four inequivalent V+2.24+ sites. In the first V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of V–S bond distances ranging from 2.36–2.42 Å. In the second V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.36–2.42 Å. In the third V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.36–2.44 Å. In the fourth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of V–S bond distances ranging from 2.32–2.45 Å. In the fifth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.37–2.40 Å. In the sixth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.44 Å. In the seventh V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.38–2.40 Å. In the eighth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.37–2.43 Å. In the ninth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.35–2.41 Å. In the tenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.38–2.42 Å. In the eleventh V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.38–2.40 Å. In the twelfth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.38 Å) and five longer (2.39 Å) V–S bond lengths. In the thirteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. In the fourteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All V–S bond lengths are 2.39 Å. In the fifteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. In the sixteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. In the seventeenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.37–2.40 Å. In the eighteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. In the nineteenth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.38 Å) and three longer (2.40 Å) V–S bond lengths. In the twentieth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.37–2.40 Å. In the twenty-first V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.35–2.41 Å. In the twenty-second V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of V–S bond distances ranging from 2.35–2.41 Å. In the twenty-third V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.36–2.42 Å. In the twenty-fourth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of V–S bond distances ranging from 2.32–2.45 Å. In the twenty-fifth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–S bond distances ranging from 2.37–2.41 Å. In the twenty-sixth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the twenty-seventh V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–S bond distances ranging from 2.37–2.40 Å. In the twenty-eighth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. In the twenty-ninth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–S bond distances ranging from 2.37–2.40 Å. In the thirtieth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (2.38 Å) and four longer (2.39 Å) V–S bond lengths. In the thirty-first V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.38 Å) and four longer (2.40 Å) V–S bond lengths. In the thirty-second V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.38 Å) and four longer (2.41 Å) V–S bond lengths. In the thirty-third V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the thirty-fourth V+2.24+ site, V+2.24+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. There are thirty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+2.24+ atoms. In the second S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.24+ atoms. In the fourth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the fifth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the sixth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the seventh S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the eighth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the ninth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the tenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the thirteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the fourteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the seventeenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the twenty-second S2- site, S2- is bonded to six V+2.24+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the twenty-third

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2CaTi5O15 by Materials Project

Ba2Sr2CaTi5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm 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 BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with six equivalent ZrNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with seven TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Zr–Ni bond distances ranging from 2.60–2.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with three equivalent ZrNi12 cuboctahedra, corners with six equivalent TiNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with three equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.55–2.61 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZrTi3Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ti–Ni bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the second Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å. In the third Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.68 Å. Both Ni–Ti bond lengths are 2.60 Å. There are two shorter (2.50 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the fifth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the sixth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the seventh Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.60 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the tenth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.61 Å. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr8NdTi10O30 by Materials Project

NaSr8NdTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.90 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–3.00 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.87 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.99 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is two shorter (1.95 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Ti–O bond lengths are 1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Nd3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Materials Data on Sr14Fe14O39 by Materials Project

Sr14Fe14O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.86 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.91 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.99 Å. In the fourth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.86 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.90 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.89 Å. In the eighth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.82 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with seven FeO6 octahedra, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.72–2.98 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four FeO6 octahedra, and faces with four FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.72–2.88 Å. In the eleventh Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.93 Å. In the twelfth Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.86 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five FeO6 octahedra, and faces with three FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–3.02 Å. In the fourteenth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three FeO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO5 trigonal bipyramid, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with three FeO5 square pyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four FeO5 square pyramids, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the tenth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with three FeO5 square pyramids, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the fourteenth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the seventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the twelfth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventeenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the nineteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the twentieth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the twenty-first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-fourth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the twenty-fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the twenty-sixth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the twenty-seventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-eighth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-nin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta7NbO24 by Materials Project

K5Na3Ta7NbO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. All Na–O bond lengths are 2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Cr6(FeO12)2 by Materials Project

Sm3La5Cr6(FeO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are seven shorter (2.75 Å) and five longer (2.76 Å) Sm–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CrO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) La–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Cr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Mn7FeO24 by Materials Project

Sr5Ca3Mn7FeO24 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 four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eleven shorter (2.69 Å) and one longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.14+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.14+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta2Nb6O24 by Materials Project

K5Na3Ta2Nb6O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. All Na–O bond lengths are 2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO24 by Materials Project

Sm3La5Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.72 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.71 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.76 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are five inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.14+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.14+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.14+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Nb6(WO12)2 by Materials Project

K5Na3Nb6(WO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.87 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.89 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–2.88 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.87 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Nb5+, and one W5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Nb5+, and one W5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent W5+ atoms to form distorted corner-sharing OK4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent W5+ atoms to form distorted corner-sharing OKNa3W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3TiMn7O24 by Materials Project

Sr5Ca3TiMn7O24 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 four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2Cr3Fe5O24 by Materials Project

Sm2La6Cr3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Cr–O bond length. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. The O–Fe bond length is 1.97 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. The O–Fe bond length is 1.96 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. The O–Fe bond length is 1.97 Å. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. The O–Fe bond length is 1.98 Å. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3V2Cr6O24 by Materials Project

Sm3La5V2Cr6O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Cr+2.83+ sites. In the first Cr+2.83+ site, Cr+2.83+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr+2.83+ site, Cr+2.83+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one V+3.50+, and one Cr+2.83+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V+3.50+, and one Cr+2.83+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr+2.83+ atoms.

36 MATERIALS SCIENCE↗