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DOE OSTI2020

Materials Data on Li4V3Ni(PO4)4 by Materials Project

Li4V3Ni(PO4)4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Ni–O bond distances ranging from 2.08–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two VO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NbNi4)3 by Materials Project

Ti(NbNi4)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.57–2.63 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.54–2.64 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with six NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the second Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. In the third Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.68 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to four Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded to one Ti, three Nb, and eight Ni atoms to form distorted NiTiNb3Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with four equivalent NbNi12 cuboctahedra, corners with ten NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCo3(PO4)4 by Materials Project

Li4VCo3(PO4)4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 2.09–2.22 Å. There are four 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 VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. 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 two equivalent LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. 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 corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnCoO5 by Materials Project

Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.92–2.19 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 2.00–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Cu(PO4)4 by Materials Project

Li4V3Cu(PO4)4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 2.08–2.19 Å. In the third V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of V–O bond distances ranging from 2.16–2.22 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Cu–O bond distances ranging from 2.09–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two VO6 octahedra, corners with two equivalent CuO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. 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 a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3CoO10 by Materials Project

Li6Mn3CoO10 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Co–O bond distances ranging from 1.99–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdThUS5 by Materials Project

UThNdS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.67–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Nd3+ atoms to form distorted SNd2U2 trigonal pyramids that share corners with six SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SNd2Th2U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SNd2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SNd2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SNd2Th2U trigonal bipyramids, corners with two equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, edges with two equivalent SNd2Th2U trigonal bipyramids, and an edgeedge with one SNd2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form distorted SNd2Th2U square pyramids that share corners with eight SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SNd2Th2U trigonal bipyramid, corners with two equivalent SNd2U2 trigonal pyramids, an edgeedge with one SNd2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SNd2Th2U trigonal bipyramids, edges with two equivalent SNd2U2 trigonal pyramids, and a faceface with one SNd2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form distorted SNd2Th2U trigonal bipyramids that share corners with six SNd2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SNd2Th2U trigonal bipyramids, corners with two equivalent SNd2U2 trigonal pyramids, edges with six SNd2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SNd2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Nd3+ atoms to form SNd2Th2U square pyramids that share corners with four equivalent SNd2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SNd2Th2U trigonal bipyramids, corners with four equivalent SNd2U2 trigonal pyramids, edges with three SNd2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SNd2Th2U trigonal bipyramids, an edgeedge with one SNd2U2 trigonal pyramid, and a faceface with one SNd2Th2U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYIrO4 by Materials Project

NaYIrO4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six IrO6 octahedra, edges with three IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (2.40 Å) and four longer (2.48 Å) Na–O bond lengths. In the second 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 2.30–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.91 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.31–2.37 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir4+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa3YIr2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir4+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded to four Y3+ and one Ir4+ atom to form distorted OY4Ir trigonal bipyramids that share corners with two equivalent ONa3YIr2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Y3+, and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa3YIr2 octahedra, corners with four equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Y2Ir trigonal bipyramids, and faces with two equivalent ONa3YIr2 octahedra. The corner-sharing octahedral tilt angles are 37°. In the seventh O2- site, O2- is bonded to three Na1+, one Y3+, and two equivalent Ir4+ atoms to form distorted ONa3YIr2 octahedra that share corners with four ONa4Ir2 octahedra, corners with four ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, edges with four ONa2Y2Ir trigonal bipyramids, and faces with two ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 37–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu(PO4)4 by Materials Project

Li4Fe3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Cu–O bond distances ranging from 2.01–2.40 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two FeO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrNd2(Cu3O7)2 by Materials Project

Ba3SrNd2(Cu3O7)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.77–2.95 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.50 Å. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.22 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.22 Å) Cu–O bond lengths. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.15 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CePrCu3(PbO5)2 by Materials Project

Sr2PrCeCu3(PbO5)2 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.84 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.55 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.20–3.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with six OCe2Pr2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCe2Pr2 tetrahedra, and faces with six OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 12–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with six OCe2Pr2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, an edgeedge with one OCe2Pr2 tetrahedra, and faces with six OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the fifth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ce3+ atoms to form OCe2Pr2 tetrahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with four equivalent OCe2Pr2 tetrahedra, an edgeedge with one OSr2Pr2Cu2 octahedra, and edges with four equivalent OCe2Pr2 tetrahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the sixth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ce3+ atoms to form OCe2Pr2 tetrahedra that share corners with six OSr2Pr2Cu2 octahedra, corners with four equivalent OCe2Pr2 tetrahedra, an edgeedge with one OSr2Pr2Cu2 octahedra, and edges with four equivalent OCe2Pr2 tetrahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr2Pr2Cu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with four OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the eighth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and four equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Sb atoms to form RbMg10Sb2 cuboctahedra that share corners with four equivalent SbRb2Mg10 cuboctahedra, corners with six equivalent RbMg10Sb2 cuboctahedra, corners with eight equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent SbRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg8Sb2 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.49 Å. Both Rb–Sb bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Sb atoms to form distorted MgRb2Mg8Sb2 cuboctahedra that share corners with four equivalent RbMg10Sb2 cuboctahedra, corners with four equivalent SbRb2Mg10 cuboctahedra, corners with ten equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent RbMg10Sb2 cuboctahedra, edges with two equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent SbRb2Mg10 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.42 Å. There are one shorter (3.41 Å) and one longer (3.53 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, three Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.26 Å. Both Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.38 Å. Sb is bonded to two equivalent Rb and ten Mg atoms to form distorted SbRb2Mg10 cuboctahedra that share corners with four equivalent RbMg10Sb2 cuboctahedra, corners with six equivalent SbRb2Mg10 cuboctahedra, corners with eight equivalent MgRb2Mg8Sb2 cuboctahedra, edges with two equivalent RbMg10Sb2 cuboctahedra, edges with four equivalent MgRb2Mg8Sb2 cuboctahedra, faces with two equivalent RbMg10Sb2 cuboctahedra, faces with two equivalent SbRb2Mg10 cuboctahedra, and faces with four equivalent MgRb2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6VW by Materials Project

Mg6VW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent W atoms to form distorted MgMg8V2W2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with four equivalent WMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with six MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–V bond lengths. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent V, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.26 Å. Both Mg–V bond lengths are 3.01 Å. Both Mg–W bond lengths are 2.99 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with six equivalent MgMg10V2 cuboctahedra, edges with four equivalent VMg10W2 cuboctahedra, edges with eight equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with six MgMg8V2W2 cuboctahedra, and faces with six equivalent WMg10V2 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. Both Mg–V bond lengths are 2.95 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.92 Å. V is bonded to ten Mg and two equivalent W atoms to form VMg10W2 cuboctahedra that share corners with four equivalent WMg10V2 cuboctahedra, corners with six equivalent VMg10W2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent WMg10V2 cuboctahedra, edges with eight MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with six MgMg8V2W2 cuboctahedra. Both V–W bond lengths are 2.90 Å. W is bonded to ten Mg and two equivalent V atoms to form WMg10V2 cuboctahedra that share corners with four equivalent VMg10W2 cuboctahedra, corners with six equivalent WMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2W2 cuboctahedra, edges with two equivalent VMg10W2 cuboctahedra, edges with four equivalent MgMg8V2W2 cuboctahedra, faces with two equivalent VMg10W2 cuboctahedra, faces with two equivalent WMg10V2 cuboctahedra, and faces with ten MgMg8V2W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6V by Materials Project

Mg6CeV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent V atoms to form MgCe2Mg8V2 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with four equivalent VCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with six MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. There are one shorter (3.26 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.44 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–V bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg10V2 cuboctahedra, edges with eight equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with six MgCe2Mg8V2 cuboctahedra, and faces with six equivalent VCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.19 Å. Ce is bonded to ten Mg and two equivalent V atoms to form CeMg10V2 cuboctahedra that share corners with four equivalent VCe2Mg10 cuboctahedra, corners with six equivalent CeMg10V2 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with eight MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. Both Ce–V bond lengths are 3.02 Å. V is bonded to ten Mg and two equivalent Ce atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with six equivalent VCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with four equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with ten MgCe2Mg8V2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Cu(PO4)4 by Materials Project

Li4Cr3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CrO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Cr–O bond distances ranging from 2.06–2.34 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Cr–O bond distances ranging from 2.04–2.25 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Cr–O bond distances ranging from 2.07–2.35 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Cu–O bond distances ranging from 2.04–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(AlC)4 by Materials Project

Zr(AlC)4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.39 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.39 Å) Zr–C bond lengths. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.18 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.17 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.16 Å) Al–C bond lengths. In the seventh Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.21 Å) Al–C bond lengths. In the eighth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.20 Å) Al–C bond lengths. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the fifth C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the sixth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Bi by Materials Project

Mg6LaBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Bi atoms to form MgLa2Mg8Bi2 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with four equivalent BiLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Mg–La bond lengths. There are one shorter (3.47 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.32 Å. Both Mg–La bond lengths are 3.40 Å. Both Mg–Bi bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.19 Å. Both Mg–La bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.40 Å. La is bonded to ten Mg and two equivalent Bi atoms to form distorted LaMg10Bi2 cuboctahedra that share corners with four equivalent BiLa2Mg10 cuboctahedra, corners with six equivalent LaMg10Bi2 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. Both La–Bi bond lengths are 3.19 Å. Bi is bonded to ten Mg and two equivalent La atoms to form distorted BiLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with six equivalent BiLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr2Ca4Mg3(SiO4)6 by Materials Project

Ba3Sr2Ca4Mg3(SiO4)6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, edges with three equivalent CaO4 trigonal pyramids, and faces with two MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, edges with three equivalent CaO4 trigonal pyramids, and faces with two MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, and faces with two MgO6 octahedra. There are six shorter (2.81 Å) and six longer (3.19 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.89 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.26 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 83°. There are one shorter (2.28 Å) and three longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 84°. There are one shorter (2.28 Å) and three longer (2.44 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.24 Å) and three longer (2.45 Å) Ca–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, corners with three equivalent CaO4 trigonal pyramids, and faces with two BaO12 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, corners with three equivalent CaO4 trigonal pyramids, and faces with two BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and faces with two BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CaO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CaO4 trigonal pyramids, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one CaO4 trigonal pyramid, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one CaO4 trigonal pyramid, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Ca2+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗