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DOE OSTI2020

Materials Data on Na2GePCO7 by Materials Project

Na2GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.55 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 2.03–2.37 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Ge4+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PrPCO7 by Materials Project

K2PrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.09 Å. Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.38–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn8(BO3)8 by Materials Project

Li7Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are two shorter (1.97 Å) and two longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent Mn+2.12+ sites. In the first Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.25 Å. In the second Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the third Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the fourth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the fifth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. In the sixth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the seventh Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.30 Å. In the eighth Mn+2.12+ site, Mn+2.12+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.29 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.12+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.12+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.12+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.12+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn+2.12+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.12+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.12+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSiO4 by Materials Project

Li1MnSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.06–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.15–2.49 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.86–2.10 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO5 trigonal bipyramids and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSb(PO4)2 by Materials Project

Li2CuSb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.32 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 SbO6 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 52–76°. There are a spread of Cu–O bond distances ranging from 2.10–2.55 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 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 54–72°. There are a spread of Sb–O bond distances ranging from 2.16–2.58 Å. There are two 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 three equivalent SbO6 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 47–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CuO6 pentagonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pd3Se8 by Materials Project

Ta2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.70 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pt3Se8 by Materials Project

Ta2Pt3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PtSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five Se2- atoms to form PtSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.68 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pd3Se8 by Materials Project

Nb2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nb5+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.65 Å) Pd–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb5+ and two Pd2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3Se8 by Materials Project

Ta2Ni3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(OsO6)4 by Materials Project

Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. There are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pt3S8 by Materials Project

Ta2Pt3S8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two equivalent PtS5 square pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five S2- atoms to form PtS5 square pyramids that share corners with two equivalent TaS6 pentagonal pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Pt–S bond distances ranging from 2.37–2.54 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pt–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(VS2)5 by Materials Project

K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd3I10 by Materials Project

K3Nd3I10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.56–4.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.44–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.56–3.98 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Nd–I bond distances ranging from 3.15–3.42 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.14–3.77 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.18–3.30 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the second I1- site, I1- is bonded to three K1+ and one Nd+2.33+ atom to form a mixture of distorted edge and corner-sharing IK3Nd trigonal pyramids. In the third I1- site, I1- is bonded to two K1+ and two Nd+2.33+ atoms to form a mixture of distorted edge and corner-sharing IK2Nd2 tetrahedra. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Nd+2.33+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nd+2.33+ atoms. In the tenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb8O14 by Materials Project

BaNb8O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with six NbO5 square pyramids, faces with three NbO6 octahedra, and faces with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.84–3.26 Å. There are nine inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.07–2.18 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.07–2.19 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.25 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and edges with two equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.24 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.22 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four NbO5 square pyramids, edges with four NbO5 square pyramids, and a faceface with one BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5P3O13 by Materials Project

Fe5P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.26 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.02–2.33 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.47 Å. In the fourth Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the fifth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.51 Å) and three longer (1.58 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Fe+2.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb6O15F by Materials Project

NaNb6O15F crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and two equivalent F1- atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.04–2.07 Å. Both Nb–F bond lengths are 1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ScBeS7 by Materials Project

BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗