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DOE OSTI2020

Materials Data on Yb11InSb9 by Materials Project

Yb11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.33 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.69 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.56 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.74 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.86 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.42 Å. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–60°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2S3 by Materials Project

Yb2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Yb–S bond lengths are 2.72 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SYb4S trigonal bipyramids, and edges with three equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.79 Å) and three longer (2.87 Å) Yb–S bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.09 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.73 Å) and three longer (2.83 Å) Yb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent SYb4S trigonal bipyramids, and edges with two equivalent SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Sb9)2 by Materials Project

Ca21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three equivalent CaSb6 pentagonal pyramids, corners with three MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.39 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Ca–Sb bond distances ranging from 3.24–3.50 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.73 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, edges with two MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.39 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.45 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.83 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 pentagonal pyramids that share corners with seven CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.38 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.11–3.72 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.04–3.79 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form CaSb7 pentagonal bipyramids that share corners with four CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six CaSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ca–Sb bond distances ranging from 3.27–3.57 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, faces with four CaSb6 octahedra, faces with two equivalent CaSb6 pentagonal pyramids, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.67 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb6 pentagonal pyramid, a cornercorner with one MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.88 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–95°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.79 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Mn–Sb bond distances ranging from 2.76–2.80 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Ca2+ and two equivalent Mn2+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.91 Å. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.98 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaAlF6 by Materials Project

LiCaAlF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–F bond lengths are 2.04 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. All Ca–F bond lengths are 2.31 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PbS2)3 by Materials Project

Pb3Bi2S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Pb–S bond distances ranging from 2.86–3.10 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and edges with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four BiS6 octahedra, corners with five PbS6 octahedra, edges with three PbS6 octahedra, edges with three equivalent BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Pb–S bond distances ranging from 2.86–3.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–S bond distances ranging from 2.67–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SBiPb3 tetrahedra that share corners with two SBi2Pb4 octahedra, corners with two equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, and edges with two equivalent SBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb4 octahedra, edges with seven SBi2Pb4 octahedra, and edges with two equivalent SBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and three equivalent Bi3+ atoms to form SBi3Pb2 square pyramids that share corners with two equivalent SBi4Pb2 octahedra, corners with two equivalent SBiPb3 tetrahedra, edges with three equivalent SBi4Pb2 octahedra, and edges with four equivalent SBi3Pb2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with four equivalent SBi2Pb4 octahedra, corners with two equivalent SBiPb3 tetrahedra, and edges with eight SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and four equivalent Bi3+ atoms to form SBi4Pb2 octahedra that share corners with four equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, edges with two equivalent SBi4Pb2 octahedra, and edges with six equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(PO4)4 by Materials Project

LiFe4(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 2.04–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 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 LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 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 an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Ce2Se11)2 by Materials Project

Yb11(Ce2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, and edges with four YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.78–2.99 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 octahedra, and edges with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.85–3.06 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.05 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.09 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with three YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.82 Å) and four longer (3.01 Å) Yb–Se bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.98–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.85–3.07 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the second Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with four SeYb3Ce trigonal pyramids, edges with five SeYb3Ce2 square pyramids, and edges with three SeYb3Ce trigonal pyramids. In the third Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with four SeYb3Ce2 square pyramids, corners with two SeYb3Ce2 trigonal bipyramids, corners with two equivalent SeYb3Ce trigonal pyramids, and edges with three SeYb3Ce2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with three SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with six SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, and edges with two equivalent SeYb2Ce3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 trigonal pyramids that share corners with five SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with seven SeYb3Ce trigonal pyramids, edges with two equivalent SeYb3Ce2 square pyramids, and an edgeedge with one SeYb2Ce3 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 trigonal bipyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, an edgeedge with one SeYb3Ce2 square pyramid, and edges with three SeYb3Ce2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Yb+2.91+ and three Ce3+ atoms to form distorted SeYb2Ce3 trigonal bipyramids that share corners with four SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, edges with three SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 square pyramids, corners with five SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two equivalent SeYb2Ce3 trigonal bipyramids, and edges with two equivalent SeYb4 trigonal pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.14 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Te6(ClO9)2 by Materials Project

Fe5(TeO3)6Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.54 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.47 Å. There are one shorter (3.27 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Te–O bond length. There are a spread of Te–Cl bond distances ranging from 3.01–3.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.80+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.80+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+, two Te4+, and two equivalent Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.57 Å) O–Cl bond lengths. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one Te4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Te4+, six O2-, and two equivalent Cl1- atoms. There are one shorter (3.55 Å) and one longer (3.79 Å) Cl–Cl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi(SiO3)2 by Materials Project

NaTiSi2O6 is Esseneite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.13 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 three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 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 corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeWCl9 by Materials Project

WTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one WTeCl9 ribbon oriented in the (1, 0, 0) direction. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of W–Cl bond distances ranging from 2.28–2.43 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Te–Cl bond distances ranging from 2.33–3.22 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Sn3O16 by Materials Project

Li4Mn5Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with six OLiMnSn2 tetrahedra and a cornercorner with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with six OLiMn2Sn tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMnSn2 tetrahedra and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn2Sn tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two OLiMn2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBe4SbO7 by Materials Project

NaBe4SbO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, edges with twelve BeO4 tetrahedra, and faces with four equivalent SbO6 octahedra. All Na–O bond lengths are 2.74 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six BeO4 tetrahedra, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.65 Å) and one longer (1.67 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent BeO4 tetrahedra, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.64 Å) and one longer (1.66 Å) Be–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with twelve BeO4 tetrahedra and faces with four equivalent NaO12 cuboctahedra. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two Be2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Be2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Er3F17 by Materials Project

Ba4Er3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.19 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.17 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.93 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.15 Å. There are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.24–2.37 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.25–2.39 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.24–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.24–2.51 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.25–2.43 Å. In the sixth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.24–2.64 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Er2 tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with three FBa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the seventh F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with three FBa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted water-like geometry to two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with nine FBa2Er2 tetrahedra, edges with five FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with three FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with ten FBa3Er tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa2Er2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with ten FBa3Er tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa4 tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with ten FBa3Er tetrahedra, edges with five FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa2Er2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrCl4 by Materials Project

Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.62 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.52 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.16 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.29 Å. In the fifth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.86 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.28 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.05 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.14 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.12 Å. In the thirteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the fifteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.13 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. In the eighteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. There are eighteen inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.14–2.19 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the seventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the eighth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the ninth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.10–2.20 Å. In the tenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. In the eleventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the twelfth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. In the fourteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the fifteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the sixteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the seventeenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-second O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the thirty-third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the forty-second O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(V5S8)3 by Materials Project

K(V5S8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 2.86–3.11 Å. There are eight inequivalent V+3.13+ sites. In the first V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with two equivalent VS5 square pyramids, and faces with two equivalent VS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.35–2.47 Å. In the second V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS5 square pyramids, edges with three VS7 pentagonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.37–2.62 Å. In the third V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 square pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the fourth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form distorted VS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 square pyramid, edges with two VS7 pentagonal bipyramids, edges with two equivalent VS6 pentagonal pyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the fifth V+3.13+ site, V+3.13+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS6 pentagonal pyramids, and edges with two VS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–S bond distances ranging from 2.12–2.55 Å. In the sixth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form VS7 pentagonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, an edgeedge with one VS6 pentagonal pyramid, an edgeedge with one VS5 square pyramid, a faceface with one VS6 octahedra, and a faceface with one VS7 pentagonal bipyramid. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the seventh V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.70 Å. In the eighth V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.30–2.79 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two V+3.13+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.13+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.13+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms.

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