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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Mn5H8S3O16 by Materials Project

Mn5H8S3O16 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mn–O bond distances ranging from 2.13–2.20 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mn6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn6+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn6+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiRuS4 by Materials Project

RuNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ru–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru6+, one Ni2+, and one S2- atom to form distorted SNiRu2S tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. The S–S bond length is 2.18 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Ni2+, and one S2- atom to form distorted SNi2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2SiO4 by Materials Project

Fe2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.15–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are four shorter (2.15 Å) and two longer (2.29 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Fe–O bond distances ranging from 2.09–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.87–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.88–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 1.86–2.34 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 1.86–2.36 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.80 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.59 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.05 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.05 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(SiO4)3 by Materials Project

Fe3Fe2Si3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 2.12–2.30 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two SiO4 tetrahedra, edges with three FeO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 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 six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on MgSc2O4 by Materials Project

MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3NiO8 by Materials Project

Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.11 Å. There are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Ni–O bond distances ranging from 1.96–1.99 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ni–O bond distances ranging from 1.96–1.99 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is three shorter (1.96 Å) and one longer (2.03 Å) Ni–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with eight OLiMn2Ni trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with ten OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form distorted OMn3Ni trigonal pyramids that share corners with seven OLiMn3 trigonal pyramids and edges with three OLiMn2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with five OLiMn3 trigonal pyramids and edges with three OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OMn3Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with eight OMn3Ni trigonal pyramids and edges with three OLiMn2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with five OLiMn2Ni trigonal pyramids and edges with three OMn3Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with ten OLiMn2Ni trigonal pyramids and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and an edgeedge with one OLiMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn3Ni tetrahedra, corners with seven OMn3Ni trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Mn4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with six OLiMn2Ni trigonal pyramids, an edgeedge with one OMn3Ni tetrahedra, and an edgeedge with one OLiMn2Ni trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr6La3Ti3Cu3O20 by Materials Project

Sr6La3Ti3Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.85–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.88–2.16 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.11 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two TiO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with five OSr3LaCu2 octahedra, an edgeedge with one OSr2La2Cu2 octahedra, and faces with two equivalent OSr4TiCu octahedra. The corner-sharing octahedra tilt angles range from 4–66°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two equivalent La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Cu+2.33+ atom to form distorted OSr2La2TiCu octahedra that share corners with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2La2TiCu octahedra, and faces with two equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+, one Ti4+, and one Cu+2.33+ atom to form distorted OSr4TiCu octahedra that share corners with four OSr2La2Cu2 octahedra, edges with two equivalent OSr4TiCu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Cu+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Cu+2.33+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded to two Sr2+, two La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with four OSr2La2Cu2 octahedra, edges with two OSr3LaCu2 octahedra, and faces with two equivalent OSr2La2TiCu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Cu+2.33+ atoms to form distorted OSr3LaCu2 octahedra that share corners with five OSr3LaCu2 octahedra and an edgeedge with one OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Y5(Fe5O12)3 by Materials Project

Ba10Y5(Fe5O12)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.25 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 2.75–3.15 Å. In the fourth 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 2.70–3.16 Å. In the fifth 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 2.73–3.14 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.42–2.48 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.46 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.48 Å. There are eight inequivalent Fe+2.47+ sites. In the first Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the second Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. In the third Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the fourth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fifth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. In the sixth Fe+2.47+ site, Fe+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.13 Å) Fe–O bond lengths. In the seventh Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the eighth Fe+2.47+ site, Fe+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventh O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe+2.47+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe+2.47+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.13–3.24 Å. Both Ba–O bond lengths are 3.09 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.81 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sm–N bond distances ranging from 2.42–2.51 Å. The Sm–O bond length is 2.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Sm–N bond distances ranging from 2.36–2.51 Å. The Sm–O bond length is 2.39 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Sm–N bond distances ranging from 2.37–2.51 Å. The Sm–O bond length is 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Al–N bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.04 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–N bond distances ranging from 1.72–1.93 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with six NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the tenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the eleventh N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. In the twentieth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with three NSm2Si2 tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr2CaNbO6 by Materials Project

Sr2CaNbO6 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.93 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.94 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are three shorter (2.30 Å) and three longer (2.31 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are two shorter (2.30 Å) and four longer (2.32 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are two shorter (2.29 Å) and four longer (2.32 Å) Ca–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. All Nb–O bond lengths are 2.02 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Sr, one Ca, and one Nb atom to form distorted OSr4CaNb octahedra that share corners with six OSr4CaNb octahedra, corners with eight OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and edges with eight OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to four Sr, one Ca, and one Nb atom to form distorted OSr4CaNb octahedra that share corners with six equivalent OSr4CaNb octahedra, corners with eight OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and edges with eight OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to two Sr, one Ca, and one Nb atom to form distorted OSr2CaNb tetrahedra that share corners with four OSr4CaNb octahedra, corners with ten OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and an edgeedge with one OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. In the fourth O site, O is bonded to two Sr, one Ca, and one Nb atom to form distorted OSr2CaNb tetrahedra that share corners with four OSr4CaNb octahedra, corners with ten OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and an edgeedge with one OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. In the fifth O site, O is bonded to four Sr, one Ca, and one Nb atom to form distorted OSr4CaNb octahedra that share corners with six equivalent OSr4CaNb octahedra, corners with eight OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and edges with eight OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O site, O is bonded to four Sr, one Ca, and one Nb atom to form distorted OSr4CaNb octahedra that share corners with six OSr4CaNb octahedra, corners with eight OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and edges with eight OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to two Sr, one Ca, and one Nb atom to form distorted OSr2CaNb tetrahedra that share corners with four OSr4CaNb octahedra, corners with ten OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and an edgeedge with one OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the eighth O site, O is bonded to two Sr, one Ca, and one Nb atom to form distorted OSr2CaNb tetrahedra that share corners with four OSr4CaNb octahedra, corners with ten OSr2CaNb tetrahedra, edges with four OSr4CaNb octahedra, and an edgeedge with one OSr2CaNb tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na21ZnS10Cl3O40 by Materials Project

Na21ZnS10O40Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty-one inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.11 Å. The Na–Cl bond length is 2.68 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.41–3.06 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.12 Å. The Na–Cl bond length is 2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.11 Å. The Na–Cl bond length is 2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. The Na–Cl bond length is 2.73 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–88°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. The Na–Cl bond length is 2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. The Na–Cl bond length is 2.80 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 17–88°. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. The Na–Cl bond length is 2.79 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 17–90°. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the eleventh Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–88°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. The Na–Cl bond length is 2.76 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. The Na–Cl bond length is 2.83 Å. In the thirteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. The Na–Cl bond length is 2.81 Å. In the fourteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. The Na–Cl bond length is 2.82 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. The Na–Cl bond length is 2.82 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. The Na–Cl bond length is 2.81 Å. In the seventeenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. The Na–Cl bond length is 2.81 Å. In the eighteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. The Na–Cl bond length is 2.77 Å. In the nineteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–86°. There are a spread of Na–O bond distances ranging from 2.23–2.31 Å. In the twentieth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–87°. There are a spread of Na–O bond distances ranging from 2.24–2.32 Å. In the twenty-first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–87°. There are a spread of Na–O bond distances ranging from 2.24–2.33 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–65°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–66°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–51°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr15Pd5O24 by Materials Project

Sr15Pd5O24 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.49 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pd–O bond lengths. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.10 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the second O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 1–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnO6 by Materials Project

FeSnO6 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Fe–O bond lengths are 2.06 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. All Sn–O bond lengths are 2.13 Å. O is bonded in a distorted trigonal planar geometry to one Fe, one Sn, and one O atom. The O–O bond length is 1.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Li–F bond distances ranging from 2.02–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Li–F bond distances ranging from 2.00–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.54 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.46 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Li–F bond distances ranging from 1.99–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Li–F bond distances ranging from 2.00–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.85–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.90–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–F bond distances ranging from 1.95–2.39 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of V–F bond distances ranging from 1.83–1.98 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with two LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.80–2.01 Å. In the seventh V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of V–F bond distances ranging from 1.84–1.97 Å. In the eighth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of V–F bond distances ranging from 1.80–1.95 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the thirty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-seventh F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the thirty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-second F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the forty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the forty-fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the forty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ba2CaTl2(CuO4)2 by Materials Project

Tl2Ba2CaCu2O8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) Ca–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.05–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 1.84–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.70 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu(SnS4)2 by Materials Project

Fe3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.31 Å) and two longer (2.35 Å) Cu–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+, one Cu1+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗