Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “faces”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca19In8N7 by Materials Project

Ca19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the second Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the third Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. There are two shorter (3.64 Å) and two longer (3.66 Å) Ca–In bond lengths. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the fifth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the seventh Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the ninth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.56 Å) and two longer (2.57 Å) Ca–N bond lengths. In the twelfth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the thirteenth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourteenth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. There are four inequivalent In sites. In the first In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All In–In bond lengths are 3.14 Å. In the second In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (3.14 Å) and one longer (3.15 Å) In–In bond lengths. In the third In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. The In–In bond length is 3.14 Å. In the fourth In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with six NCa6 octahedra and faces with eight InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm25Ni49P33 by Materials Project

Sm25Ni49P33 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. There are two shorter (3.05 Å) and two longer (3.06 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the sixth Sm site, Sm is bonded to six Ni and six P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.01 Å. All Sm–P bond lengths are 2.99 Å. In the seventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the eighth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the eleventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the twelfth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the thirteenth Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.05 Å. In the fourteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. In the fifteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted single-bond geometry to two Sm, four Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.17 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the fourth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.50 Å. In the eleventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fifteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixteenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the nineteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the twentieth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-second Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. There are nineteen inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the tenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventeenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the nineteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.16–2.55 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.55 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.56 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ru7O24 by Materials Project

Sr8Ru7O24 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. There are twelve inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.82–2.07 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.84–2.04 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.95–2.04 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. In the fifth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the sixth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.84–2.11 Å. In the seventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the ninth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the tenth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the twelfth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (2.01 Å) Ru–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.57+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Ru+4.57+ atoms. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ru+4.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8BC7O40 by Materials Project

Sr16Cu8BC7O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the eleventh Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids and faces with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.69 Å. There are eight inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the sixth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the seventh Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the eighth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are seven inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the fortieth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3Pb5WO15 by Materials Project

MgTi3WPb5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent WO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.82–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 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 equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent MgO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two equivalent WO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.87 Å. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.84 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one W6+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2La3Ti6O18 by Materials Project

NaLi2La3Ti6O18 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with five equivalent LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with five equivalent NaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.93 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.98 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one La3+, and two equivalent Ti4+ atoms to form distorted corner-sharing OLi2LaTi2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one La3+, and two equivalent Ti4+ atoms to form distorted corner-sharing OLi2LaTi2 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(CoO3)4 by Materials Project

Sr5Co4O12 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.13 Å. There are twelve inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.93 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.89 Å) and three longer (1.97 Å) Co–O bond length. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Co–O bond length. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.96 Å) Co–O bond length. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 1.98 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Co–O bond length. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.90 Å) and three longer (1.95 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form a mixture of distorted face and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form a mixture of distorted face and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaFe2Cu2O11 by Materials Project

BaLaFe2Cu2O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.55 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.85 Å) and one longer (1.92 Å) Fe–O bond length. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one FeO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are four shorter (1.89 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent FeO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, one La, one Fe, and one Cu atom. In the second O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third O site, O is bonded in a distorted linear geometry to one Ba, one La, one Fe, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the fifth O site, O is bonded in a linear geometry to one Fe and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16(Ru5O16)3 by Materials Project

Sr16(Ru5O16)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 Å. There are eleven inequivalent Ru+4.27+ sites. In the first Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the second Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.90 Å) and four longer (2.01 Å) Ru–O bond length. In the third Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the fourth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ru–O bond length. In the fifth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ru–O bond distances ranging from 1.88–2.06 Å. In the sixth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the eighth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. In the ninth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.03 Å. In the tenth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the eleventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There is two shorter (1.91 Å) and four longer (2.02 Å) Ru–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form distorted OSr4Ru2 octahedra that share corners with five OSr4Ru2 octahedra, a cornercorner with one OSr4Ru square pyramid, and edges with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and one Ru+4.27+ atom to form distorted corner-sharing OSr4Ru square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.27+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8O23 by Materials Project

Sr16Cu8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.46–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.69 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.70 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.53–2.64 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.90 Å) and one longer (2.15 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with nine OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, an edgeedge with one OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5O8 by Materials Project

Ti5O8 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the seventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the eighth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the ninth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.96–2.10 Å. In the tenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the eleventh Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the twelfth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the fourteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-first O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.20+ atoms. In the twenty-third O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4La3Nb12O36 by Materials Project

Li4La3Nb12O36 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.83 Å. In the second Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.82 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are three inequivalent Nb+4.92+ sites. In the first Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. In the second Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the third Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two Nb+4.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+4.92+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.92+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb+4.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Fe16O53 by Materials Project

Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first 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 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third 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 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth 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 2.68–2.80 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 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb14O42 by Materials Project

Li5La3Nb14O42 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.82 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.71–2.94 Å. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.72–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three LaO12 cuboctahedra, faces with two equivalent LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two equivalent La3+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two La3+, and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one La3+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Li1+, one La3+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa5Ti8O24 by Materials Project

LiLa5Ti8O24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.54 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.78 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.84 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.76 Å. There are four 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 and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 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 five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa14(Cu3O14)2 by Materials Project

LiLa14(Cu3O14)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.96 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.06 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.96 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the fourteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.07 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.72 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.51 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Fe–S bond distances ranging from 2.18–2.66 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.20–2.61 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–S bond distances ranging from 2.16–2.53 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–S bond distances ranging from 2.18–2.66 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.62 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.33 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.18–2.67 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.54 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.62 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–S bond distances ranging from 2.22–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.61 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.

36 MATERIALS SCIENCE↗