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DOE OSTI2020

Materials Data on CaCe(FeSb3)8 by Materials Project

CaCe(FeSb3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Sb+1.21- atoms to form CaSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ca–Sb bond distances ranging from 3.40–3.42 Å. Ce3+ is bonded to twelve Sb+1.21- atoms to form CeSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ce–Sb bond distances ranging from 3.41–3.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra, a faceface with one CaSb12 cuboctahedra, and a faceface with one CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.57 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Sb bond lengths. There are eight inequivalent Sb+1.21- sites. In the first Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the second Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.97 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the third Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fourth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fifth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two Fe3+, and one Sb+1.21- atom. The Sb–Sb bond length is 3.04 Å. In the sixth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two Sb+1.21- atoms. The Sb–Sb bond length is 2.97 Å. In the seventh Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two equivalent Sb+1.21- atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the eighth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ti3Co(SiO4)8 by Materials Project

Ba8Ti3Co(SiO4)8 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.69–3.41 Å. In the second 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 2.70–3.40 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.71 Å) and four longer (1.97 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(MgGe)8 by Materials Project

Ce5(MgGe)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three CeGe6 octahedra, and edges with three MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Mg–Ge bond distances ranging from 2.76–2.97 Å. In the second Mg site, Mg is bonded to one Ce and four Ge atoms to form distorted MgCeGe4 tetrahedra that share corners with four CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with three MgGe4 tetrahedra, and faces with three MgCe2Ge4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. The Mg–Ce bond length is 3.43 Å. There are a spread of Mg–Ge bond distances ranging from 2.65–2.89 Å. In the third Mg site, Mg is bonded to three equivalent Ce and four Ge atoms to form distorted MgCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with five MgCeGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six MgCeGe4 tetrahedra, and faces with four MgCe2Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.31 Å) and one longer (3.35 Å) Mg–Ce bond lengths. There are one shorter (2.72 Å) and three longer (2.75 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ce and four Ge atoms to form distorted MgCe2Ge4 tetrahedra that share corners with three CeGe6 octahedra, corners with five MgGe4 tetrahedra, edges with three CeGe6 octahedra, edges with four MgCe3Ge4 tetrahedra, and faces with three MgCeGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. Both Mg–Ce bond lengths are 3.36 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–2.82 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with eight MgGe4 tetrahedra, edges with four CeGe6 octahedra, and edges with seven MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.06–3.26 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.15–3.29 Å. In the third Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with twelve MgCe2Ge4 tetrahedra, edges with six CeGe6 octahedra, and edges with six MgCe2Ge4 tetrahedra. There are two shorter (3.04 Å) and four longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Mg and three Ce atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCo3(PO3)8 by Materials Project

Co3Cd(PO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.25 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CoO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two CoO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two CoO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7(SiO3)8 by Materials Project

Mg7(SiO3)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.41 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the sixth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaFe4(SiO3)8 by Materials Project

Na3CaFe4(SiO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. There are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, edges with two FeO6 pentagonal pyramids, and edges with two SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.39 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.32 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.75+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.75+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.75+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Fe+2.75+, and one Si4+ atom to form distorted corner-sharing ONaFe2Si trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.75+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.75+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.75+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.75+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ScIn3(SiO3)8 by Materials Project

Li4ScIn3(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaSc3Zn(SiO3)8 by Materials Project

Na3CaSc3Zn(SiO3)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.78 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZnO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.27 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.27 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.42 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ScO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sc3+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to one Na1+, two Sc3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONaSc2Si trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one Zn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe5(SiO3)8 by Materials Project

Mg2Fe5(SiO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.68 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.21 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.25 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two MgO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two FeO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Fe+2.40+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.40+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Fe+2.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Fe+2.40+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two Fe+2.40+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Fe+2.40+, and one Si4+ atom. In the twelfth 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 OSTI2020

Materials Data on GaSi2As(H3C)8 by Materials Project

GaSi2As(CH3)8 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaSi2As(CH3)8 cluster. Ga3+ is bonded to two C4- and two equivalent As3- atoms to form distorted GaAs2C2 tetrahedra that share corners with four SiAsC3 tetrahedra and an edgeedge with one GaAs2C2 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Ga–C bond length. There are one shorter (2.57 Å) and one longer (2.58 Å) Ga–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded to two equivalent Ga3+ and two Si4+ atoms to form AsGa2Si2 tetrahedra that share corners with ten CSiH3 tetrahedra and an edgeedge with one AsGa2Si2 tetrahedra. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cu(WO4)8 by Materials Project

Ho5Cu(WO4)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one HoO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ho–O bond distances ranging from 2.25–2.43 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one HoO7 pentagonal bipyramid, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ho–O bond distances ranging from 2.26–2.42 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with two equivalent WO6 octahedra, corners with three HoO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–60°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three HoO7 pentagonal bipyramids, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four HoO7 pentagonal bipyramids, a cornercorner with one CuO6 pentagonal pyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with four HoO7 pentagonal bipyramids, corners with two equivalent CuO6 pentagonal pyramids, and edges with two WO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of W–O bond distances ranging from 1.80–2.17 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–63°. There are two shorter (2.10 Å) and four longer (2.43 Å) Cu–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ho3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.38–2.86 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.64 Å. In the third V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with two VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of V–S bond distances ranging from 2.32–2.41 Å. In the fourth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of V–S bond distances ranging from 2.34–2.76 Å. In the sixth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with three VS5 trigonal bipyramids, edges with three VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of V–S bond distances ranging from 2.31–2.47 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.35–2.76 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, edges with three VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.94 Å. In the ninth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.34–3.08 Å. In the tenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.57 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–S bond distances ranging from 2.35–2.42 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with two VS6 octahedra, edges with two VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of V–S bond distances ranging from 2.32–2.49 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with three VS6 octahedra, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of V–S bond distances ranging from 2.37–2.94 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.29–3.19 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS6 pentagonal pyramids, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of V–S bond distances ranging from 2.37–2.60 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.38–2.97 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.93 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.69 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.56 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 pentagonal pyramids, corners with three VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.31–2.61 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of V–S bond distances ranging from 2.37–2.86 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–61°. There are a spread of V–S bond distances ranging from 2.38–2.60 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, and edges with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 25–80°. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.51 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded to four V+2.54+ and one Tl1+ atom to form a mixture of distorted edge and corner-sharing STlV4 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded to five V+2.54+ and one Tl1+ atom to form distorted edge-sharing STlV5 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted SV5 trigonal bipyramids that share a cornercorner with one STlV4 trigonal bipyramid and an edgeedge with one STlV5 trigonal bipyramid. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to five V+2.54+ and two Tl1+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sc3(SiO3)8 by Materials Project

Mg4Sc3(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.42 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.42 Å. There are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 1.99–2.43 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.13–2.19 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two Sc+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Sc+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Sc+2.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Sc+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Sc+2.67+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BaNa2Ti4(SiO4)8 by Materials Project

K2Na2BaTi4(SiO4)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–2.99 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.04 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Na–O bond distances ranging from 2.33–2.90 Å. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.13 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–75°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Ti, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ti atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ba, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two equivalent Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, and two equivalent Si atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na and one Ba atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Ti7(SiO5)8 by Materials Project

Na16Ti7(SiO5)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.22–2.69 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.51 Å) and four longer (2.57 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ti–O bond distances ranging from 1.71–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO6 octahedra. There is two shorter (1.92 Å) and four longer (2.02 Å) Ti–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–74°. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–71°. All Si–O bond lengths are 1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four NaO6 octahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Na and one Ti atom. In the sixth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Na and one Ti atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8(SiO5)8 by Materials Project

Sr3CaAl8(SiO5)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two Al atoms. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Sr and one Ca atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sr atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Sr, two Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Zn(IO3)8 by Materials Project

Mn3Zn(O3I)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.21 Å. In the second Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. In the third Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I+3.50+ sites. In the first I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the sixth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the eighth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The effect of dietary supplementation of Lycium barbarum leaves on the growth performance, organ indexes and intestinal microflora of rats

This study was conducted to investigate both fruit and different levels of leaf supplementation on the growth performance, organ indices and intestinal microflora of rats. Twenty-five healthy male Sprague–Dawley rats were randomly divided into five groups. The rats in the control (NC) and positive control (PC) groups were fed by gavage a basal diet and a basal diet with 4 g/kg of L. barbarum fruit homogenate, respectively. The test (LD, MD, and HD) groups were fed basal diets with additional 2, 4, and 8 g/kg of L. barbarum leaf homogenate, respectively. The feeding period was 35 d. The result revealed that the rats in the LD group had the highest average weight gain ( p < 0.05). The cardiac and renal indexes in the LD and MD groups were significantly higher than in NC group, respectively ( p < 0.05). Diversity analysis revealed that adding low concentrations of L. barbarum leaf homogenates markedly reduced the Shannon index of the rats cecum ( p < 0.05). The relative abundance of Verrucomicrobiota was higher in the LD group than those in other groups ( p < 0.05). The relative abundance of Actinobacteriota was found significantly higher in PC group than others ( p < 0.05). The relative abundance of Akkermansia in LD group was the highest ( p < 0.05). The relative abundance of Romboutsia in the PC group was considerably higher than that in other groups. The relative abundance of Candidatus_Saccharimonas in the supplementation groups was appreciably lower than those found in other groups. The relative abundance of Alloprevotella was significantly lower in PC, LD, and MD groups than in NC and HD groups ( p < 0.05). The relative abundance of Oscillibacter was significantly higher in HD group than in other groups ( p < 0.05). Thus, L. barbarum leaf homogenate fed to rats could increase their growth performance, internal organ weights and additionally enhance the relative abundance of beneficial bacteria. Therefore, based on the obtained data in the current study, a dose of L. barbarum leaf homogenate supplemented with 2 g/kg in diet is recommended, however, further studies are required to confirm, especially in animals.

Guo, Yindi↗