Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “DISTANCE”

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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ge13Sb13Te32 by Materials Project

Ge13Sb13Te32 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.77–3.50 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.32 Å. In the third Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share a cornercorner with one GeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–81°. There are a spread of Ge–Te bond distances ranging from 2.75–3.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.29 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Te bond distances ranging from 2.83–3.32 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.33 Å. In the seventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ge–Te bond distances ranging from 2.73–3.42 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.36 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share edges with four GeTe6 octahedra, edges with seven SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. There are a spread of Ge–Te bond distances ranging from 2.93–3.12 Å. In the tenth Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Ge–Te bond distances ranging from 2.71–3.31 Å. In the eleventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, an edgeedge with one GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ge–Te bond distances ranging from 2.89–3.25 Å. In the twelfth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ge–Te bond distances ranging from 2.82–3.24 Å. In the thirteenth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ge–Te bond distances ranging from 2.82–3.34 Å. There are thirteen inequivalent Sb+0.92+ sites. In the first Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with two SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. In the second Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sb–Te bond distances ranging from 3.02–3.14 Å. In the third Sb+0.92+ site, Sb+0.92+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.79–3.57 Å. In the fourth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Sb–Te bond distances ranging from 2.90–3.38 Å. In the fifth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Sb–Te bond distances ranging from 2.82–3.52 Å. In the sixth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sb–Te bond distances ranging from 2.88–3.35 Å. In the seventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Sb–Te bond distances ranging from 2.92–3.30 Å. In the eighth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sb–Te bond distances ranging from 2.84–3.55 Å. In the ninth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe5 square pyramids, edges with three GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the tenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.82–3.39 Å. In the eleventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two GeTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Sb–Te bond distances ranging from 2.85–3.47 Å. In the twelfth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. In the thirteenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.84–3.38 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ge4+ and two Sb+0.92+ atoms to form distorted TeGe3Sb2 square pyramids that share corners with two TeGe3Sb3 octahedra, corners with four TeGeSb4 square pyramids, an edgeedge with one TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and three Sb+0.92+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and three Sb+0.92+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+0.92+ atoms to form distorted TeGeSb4 square pyramids that share corners with five TeGe2Sb3 square pyramids, edges with three TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. In the eighth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with six TeGeSb4 square pyramids, edges with three TeGe3Sb3 octahedra, and an edgeedge with one TeGe2Sb3 square pyramid. In the ninth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with four TeGe2Sb3 square pyramids, edges with two TeGe3Sb3 octahedra, and edges with four TeGeSb4 square pyramids. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the eleventh Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form TeGe2Sb3 square pyramids that share corners with four TeGe3Sb3 octahedra, corners with two TeGe2Sb3 square pyramids, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. In the twelfth Te2- site, Te2- is bonded to four Ge4+ and one Sb+0.92+ atom to form distorted TeGe4Sb square pyramids that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Sb(PO4)12 by Materials Project

Li8Mn7Sb(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–1.99 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fourth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the fifth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.24 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the seventh Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.09 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.94–2.03 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–45°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Sb3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr(SiO3)4 by Materials Project

Li5Cr(SiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.77 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.56 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SiO4 tetrahedra and faces with two equivalent LiO6 octahedra. All Li–O bond lengths are 2.18 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.78 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.77 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.69 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.12 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.12 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Cr–O bond lengths. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. The O–Li bond length is 2.29 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. The O–Li bond length is 2.22 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Si4+ atom to form distorted corner-sharing OLi2CrSi trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cr3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Si4+ atom to form distorted corner-sharing OLi2CrSi trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. The O–Li bond length is 2.08 Å. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Si4+ atom to form distorted corner-sharing OLi2CrSi trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cr3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnSb2 by Materials Project

Ca2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.27 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.16–3.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.14–3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.27 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.28 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with ten CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.32 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.40 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ca–Sb bond distances ranging from 3.19–3.37 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with four ZnSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.41 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.37 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six CaSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.44 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.48 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.52 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Ca–Sb bond distances ranging from 3.23–3.45 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.96 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.84 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.86 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.88 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Zn–Sb bond distances ranging from 2.70–2.92 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.58 Å) and two longer (2.64 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ca2+ and two equivalent Zn2+ atoms. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb3- site, Sb3- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms. In the eighteenth Sb3- site, Sb3- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Li–O bond length. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.96 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.92 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.98 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.92 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fiftieth O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7La7Th2Ti18O54 by Materials Project

Na7Th2La7Ti18O54 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.55–3.02 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.74 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.74 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.89 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.74 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.80 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–3.04 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.10 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.07 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.09 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.48–3.07 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded in a 5-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Th, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Na, two equivalent Th, and two Ti atoms to form distorted ONa2Th2Ti2 octahedra that share corners with five ONa2La2Ti2 octahedra and edges with four equivalent ONa2Th2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Th, one La, and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Th, one La, and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Fe5O18 by Materials Project

Li4Ti4Fe5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Li–O bond distances ranging from 2.12–2.45 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.51 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–79°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.47 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.47 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–75°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the second 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 1.98–2.59 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the tenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the fourth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded to two Li, one Ti, and two equivalent Fe atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with two equivalent OLi2Fe3 square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2Fe3 square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the sixteenth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with five OLi2TiFe2 trigonal bipyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7P12WO48 by Materials Project

Li8WFe7P12O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the seventh Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one W, and one P atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one W and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one W, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one W, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one W, and one P atom. In the forty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi3Al8O19 by Materials Project

SrTi3Al8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.65–3.05 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are seventeen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Yb10O18 by Materials Project

SrCa2Yb10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. There are twenty inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.79 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.81 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.44 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.82 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the eighth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the ninth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.23–2.41 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. In the eighteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the nineteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.54 Å. In the twentieth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form OCaYb3 trigonal pyramids that share a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OYb5 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. In the third O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share a cornercorner with one OYb5 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and an edgeedge with one OCa2Yb3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the fifth O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. In the sixth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OYb6 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OCa2Yb4 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, edges with two equivalent OCa2Yb4 octahedra, an edgeedge with one OYb5 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb6 octahedra, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSr2Yb3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the thirteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Yb3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three OCaYb3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with three OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.54 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.61 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.60 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the eighth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with six SLi2ZnP tetrahedra and corners with two equivalent SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with four SLi2ZnP tetrahedra and a cornercorner with one SLi3P trigonal pyramid. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the seventeenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twentieth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-eighth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-ninth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the thirtieth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirty-first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with five SLi2ZnP tetrahedra and a cornercorner with one SLi3P trigonal pyramid. In the thirty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Sn(PO4)12 by Materials Project

Li8Mn7Sn(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.14 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.18 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–36°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one Sn4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Bi23O44 by Materials Project

V4Bi23O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the third V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V+4.75+ site, V+4.75+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of V–O bond distances ranging from 1.92–2.14 Å. There are twenty-three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.85 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.82 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.21–2.74 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.73 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.75 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.59 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.76 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.11 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.48 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.02 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.68 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.44 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.20 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.05 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+, one Bi3+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one OBi4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ and one Bi3+ atom. In the fortieth O2- site, O2- is bonded to one V+4.75+ and three Bi3+ atoms to form distorted corner-sharing OVBi3 tetrahedra. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra, a cornercorner with one OBi3O trigonal pyramid, and an edgeedge with one OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–3.09 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.98 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three H1+ and three O2- atoms. There are a spread of Na–H bond distances ranging from 2.41–2.64 Å. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiHO3 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.91 Å. In the fourth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to one H1+ and three O2- atoms to form AlHO3 tetrahedra that share a cornercorner with one AlHO5 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. The Al–H bond length is 1.64 Å. There are a spread of Al–O bond distances ranging from 1.75–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to one H1+ and five O2- atoms to form distorted AlHO5 octahedra that share a cornercorner with one AlHO3 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The Al–H bond length is 1.84 Å. There are a spread of Al–O bond distances ranging from 1.78–2.15 Å. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the eighth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one AlHO5 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.31 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. The Si–H bond length is 1.49 Å. There is one shorter (1.62 Å) and one longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to one H1+ and four O2- atoms to form SiHO4 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra. The Si–H bond length is 1.52 Å. There are a spread of Si–O bond distances ranging from 1.71–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlHO3 tetrahedra, and a cornercorner with one SiHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the sixth Si4+ site, Si4+ is bonded to one H1+ and four O2- atoms to form distorted corner-sharing SiHO4 trigonal bipyramids. The Si–H bond length is 1.48 Å. There are a spread of Si–O bond distances ranging from 1.69–1.76 Å. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.69 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.49 Å) and one longer (1.51 Å) Si–H bond length. The Si–O bond length is 1.65 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the tenth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlHO5 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and a cornercorner with one SiHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.72 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the tenth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Al3+ atoms. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.42 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one O2- atom. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, one H1+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one O2- atom. The O–O bond length is 1.55 Å. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al53Fe17Si12 by Materials Project

Fe17Al53Si12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.31 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.34 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.63 Å. The Fe–Si bond length is 2.33 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.63 Å. The Fe–Si bond length is 2.33 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.65 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a distorted q6 geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.33 Å. In the ninth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.62–2.70 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.74 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.60–3.07 Å. The Al–Si bond length is 2.77 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.86 Å) Al–Al bond lengths. The Al–Si bond length is 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. The Al–Si bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.80–2.99 Å. The Al–Si bond length is 2.75 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.87 Å. The Al–Si bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.63–2.93 Å. The Al–Si bond length is 2.81 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.08 Å. The Al–Si bond length is 2.84 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.06 Å. The Al–Si bond length is 2.86 Å. In the twelfth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. The Al–Si bond length is 2.79 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Al bond length is 2.93 Å. The Al–Si bond length is 2.80 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. The Al–Si bond length is 2.85 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.79 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.71 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. The Al–Al bond length is 2.81 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.70 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.63 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the nineteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.64 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twentieth Al site, Al is bonded in a 2-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the twenty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Si bond lengths. In the twenty-fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, four Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Al–Si bond lengths. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. The Al–Al bond length is 2.80 Å. There are one shorter (2.63 Å) and one longer (2.76 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Al–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31Co3 by Materials Project

Sm4Fe31Co3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. Both Sm–Co bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. The Sm–Co bond length is 3.11 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. The Fe–Co bond length is 2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Co bond length is 2.64 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Co2 cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.43 Å. In the fifteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with two CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.44 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. Both Fe–Co bond lengths are 2.44 Å. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are one shorter (2.63 Å) and one longer (2.64 Å) Fe–Fe bond lengths. The Fe–Co bond length is 2.63 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Fe–Co bond lengths. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe7Co2 cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the second Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the third Co site, Co is bonded to three Sm and nine Fe atoms to form CoSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.29–2.34 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.18–2.38 Å. In the third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of V–S bond distances ranging from 2.37–2.63 Å. In the fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of V–S bond distances ranging from 2.26–2.44 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share a cornercorner with one VS6 octahedra, corners with five VS5 trigonal bipyramids, edges with two VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–S bond distances ranging from 2.35–2.71 Å. In the sixth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two VS6 octahedra, corners with three VS5 trigonal bipyramids, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of V–S bond distances ranging from 2.29–2.85 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with four VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, corners with three VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of V–S bond distances ranging from 2.25–2.44 Å. In the ninth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, corners with three VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, faces with two VS6 octahedra, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–S bond distances ranging from 2.32–2.84 Å. In the tenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–S bond distances ranging from 2.29–2.43 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with four VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of V–S bond distances ranging from 2.31–2.58 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with four VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of V–S bond distances ranging from 2.25–2.47 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.22–2.94 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with three VS5 trigonal bipyramids, edges with two VS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of V–S bond distances ranging from 2.42–2.64 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with five VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of V–S bond distances ranging from 2.31–2.50 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.77 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of V–S bond distances ranging from 2.28–2.92 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, a cornercorner with one VS5 square pyramid, corners with four VS5 trigonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–S bond distances ranging from 2.37–2.53 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with five VS6 octahedra, a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with three VS6 octahedra, corners with four VS5 trigonal bipyramids, and an edgeedge with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–S bond distances ranging from 2.26–2.64 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, corners with two VS5 trigonal bipyramids, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of V–S bond distances ranging from 2.21–2.49 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.48 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.39–2.66 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.82 Å) and two longer (3.14 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.46 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to five V+2.54+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry t

36 MATERIALS SCIENCE↗