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At least 343 records · Page 19
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DOE OSTI2020

Materials Data on SrTl2O4 by Materials Project

SrTl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.85 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.28–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.20–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3BO5 by Materials Project

Fe3BO5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.17 Å) Fe–O bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.08 Å) and four longer (2.25 Å) Fe–O bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.11 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded to four Fe+2.33+ atoms to form OFe4 tetrahedra that share a cornercorner with one OFe5 square pyramid, corners with five equivalent OFe4 tetrahedra, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Fe+2.33+ atoms to form OFe5 square pyramids that share corners with four equivalent OFe5 square pyramids, a cornercorner with one OFe4 tetrahedra, and edges with four equivalent OFe5 square pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnP4(H4O5)4 by Materials Project

Na2ZnP4(H4O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one ZnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Fe6Ni9S20 by Materials Project

Fe6Ni9S20 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS6 octahedra and corners with eight NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–S bond distances ranging from 1.98–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.03–2.49 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.06–2.50 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.04–2.50 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.01–2.58 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.05–2.50 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.05–2.52 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.02–2.56 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.04–2.50 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.00–2.59 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.00–2.52 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.01–2.54 Å. There are eighteen inequivalent Ni+2.44+ sites. In the first Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six FeS6 octahedra and corners with six NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ni–S bond distances ranging from 2.04–2.32 Å. In the second Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.07–2.56 Å. In the third Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–S bond distances ranging from 2.00–2.30 Å. In the fourth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with two NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.05–2.58 Å. In the fifth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five FeS6 octahedra and corners with seven NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–S bond distances ranging from 2.04–2.31 Å. In the sixth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form distorted NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.57 Å. In the seventh Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.05–2.32 Å. In the eighth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.50 Å. In the ninth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.06–2.32 Å. In the tenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Ni–S bond distances ranging from 1.99–2.30 Å. In the eleventh Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra and edges with six FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.53 Å. In the twelfth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Ni–S bond distances ranging from 2.01–2.31 Å. In the thirteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form distorted NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.55 Å. In the fourteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.05–2.51 Å. In the fifteenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ni–S bond distances ranging from 2.05–2.31 Å. In the sixteenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.07–2.55 Å. In the seventeenth Ni+2.44+ site, Ni+2.44+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, an edgeedge with one NiS6 octahedra, and edges with five FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.06–2.53 Å. In the eighteenth Ni+2.44+ site, Ni+2.44+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six FeS6 octahedra and corners with six NiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–S bond distances ranging from 2.04–2.33 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.44+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni+2.44+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.44+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni+2.44+ atom. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one Fe3+ and three Ni+2.44+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.44+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni+2.44+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12Zr12O37 by Materials Project

Nd12Zr12O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.80 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 80°. There are a spread of Nd–O bond distances ranging from 2.33–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, corners with two ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the ninth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with three ZrO5 trigonal bipyramids, edges with two NdO7 hexagonal pyramids, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.52 Å. In the tenth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. In the eleventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and edges with two ZrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent Zr+3.17+ sites. In the first Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–80°. There are a spread of Zr–O bond distances ranging from 2.09–2.38 Å. In the second Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with four ZrO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the third Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one NdO6 octahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.05–2.20 Å. In the fourth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent NdO6 octahedra, corners with three ZrO6 octahedra, corners with two equivalent ZrO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fifth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the sixth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, corners with two ZrO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Zr–O bond distances ranging from 2.10–2.20 Å. In the seventh Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. In the eighth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 trigonal bipyramids, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the ninth Zr+3.17+ site, Zr+3.17+ is bonded to five O2- atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 trigonal bipyramid, and edges with three NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.26 Å. In the tenth Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.11–2.21 Å. In the eleventh Zr+3.17+ site, Zr+3.17+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.08–2.28 Å. In the twelfth Zr+3.17+ site, Zr+3.17+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.17+ atoms to form distorted edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with five ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form ONd2Zr2 tetrahedra that share corners with six ONd2Zr2 tetrahedra and edges with two OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the eighth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with seven ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd4 tetrahedra and edges with two ONd2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with eight ONd2Zr2 tetrahedra and edges with two ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd3+ and two Zr+3.17+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with nine ONd2Zr2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr+3.17+ at

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Ba4Ca4Tl3Cu6O19 by Materials Project

Ba4Ca4Cu6Tl3O19 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.59 Å) Ca–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.73 Å) Cu–O bond lengths. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.74 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.73 Å) Tl–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.17+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.17+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3(TiS4)2 by Materials Project

Na5Li3Ti2S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with five NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Na–S bond distances ranging from 2.80–3.20 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Na–S bond distances ranging from 2.78–3.01 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with four NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one TiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Na–S bond distances ranging from 2.83–3.36 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Li–S bond distances ranging from 2.51–2.91 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ti–S bond distances ranging from 2.25–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+, two Li1+, and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+, one Li1+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(BiS2)2 by Materials Project

HgBi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS7 square pyramids. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.40 Å) and four longer (3.24 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.39 Å) and four longer (3.27 Å) Hg–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three HgS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with three equivalent HgS6 octahedra, edges with four equivalent BiS6 octahedra, and an edgeedge with one BiS7 square pyramid. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Bi–S bond distances ranging from 2.65–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 square pyramids that share corners with four HgS6 octahedra, corners with four equivalent BiS6 octahedra, an edgeedge with one BiS6 octahedra, edges with three equivalent HgS6 octahedra, edges with two equivalent BiS7 square pyramids, and faces with two equivalent BiS7 square pyramids. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Bi–S bond distances ranging from 2.62–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to one Hg2+ and three Bi3+ atoms to form distorted SHgBi3 tetrahedra that share corners with three equivalent SHg2Bi3 square pyramids and corners with three equivalent SHgBi3 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Hg2+ and three equivalent Bi3+ atoms to form distorted SHg2Bi3 square pyramids that share corners with two equivalent SHg2Bi3 square pyramids, corners with three equivalent SHgBi3 tetrahedra, and edges with five equivalent SHg2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH2(CO2)2 by Materials Project

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c 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 edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.08 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ce(PO4)2 by Materials Project

Na3Ce(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.82 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.85 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ce3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Ce3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ce3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ce3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ce3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Ce3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ce3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ce3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.27 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. 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, corner, and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4AgAuO6 by Materials Project

Ba4AuAgO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Au–O bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.53 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Ag1+ atom to form distorted OBa5Ag octahedra that share corners with eleven OBa5Ag octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the second O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form OBa5Au octahedra that share corners with eleven OBa5Au octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O2- site, O2- is bonded to four Ba2+, one Au3+, and one Ag1+ atom to form OBa4AgAu octahedra that share corners with thirteen OBa5Ag octahedra, an edgeedge with one OBa4AgAu octahedra, and faces with five OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ce2TiSi(CO6)2 by Materials Project

Na2Ce2TiSi(CO6)2 crystallizes in the triclinic P-1 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 2.36–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent TiO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ce3+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ce3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ce3+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSO3 by Materials Project

KSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.77–2.83 Å. In the second K site, K is bonded to six O atoms to form corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.80–2.86 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TiP2O9F by Materials Project

Na5TiP2O9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one TiO5F octahedra, corners with two NaO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 45–79°. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. The Na–F bond length is 2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal bipyramids that share a cornercorner with one TiO5F octahedra, corners with two NaO5F octahedra, corners with four PO4 tetrahedra, and edges with three NaO5F octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. The Na–F bond length is 2.41 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. The Na–F bond length is 2.38 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO5F octahedra, corners with two equivalent TiO5F octahedra, corners with four PO4 tetrahedra, edges with two equivalent NaO5F octahedra, and edges with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one TiO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4F trigonal bipyramid, a faceface with one NaO5F octahedra, and a faceface with one TiO5F octahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.36 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.42 Å) and two longer (2.66 Å) Na–O bond lengths. Both Na–F bond lengths are 2.29 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share corners with three NaO5F octahedra, corners with four PO4 tetrahedra, a cornercorner with one NaO4F trigonal bipyramid, and faces with two NaO5F octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. The Ti–F bond length is 2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO5F octahedra, corners with five NaO5F octahedra, and corners with two equivalent NaO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–65°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with three equivalent FNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–69°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. F1- is bonded to five Na1+ and one Ti4+ atom to form distorted FNa5Ti octahedra that share a cornercorner with one FNa5Ti octahedra and corners with three equivalent ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and three Br1- atoms to form distorted HgS2Br3 trigonal bipyramids that share corners with three HgS2Br4 octahedra, a cornercorner with one HgS2Br3 trigonal bipyramid, edges with three HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are one shorter (2.48 Å) and one longer (2.49 Å) Hg–S bond lengths. There are one shorter (2.83 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.26 Å) and two longer (3.44 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.51 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br3 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.13–3.54 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2Br3 trigonal bipyramids, edges with four HgS2Br4 octahedra, and edges with two equivalent HgS2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–66°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.32 Å) and two longer (3.36 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2As5O18 by Materials Project

Na5Bi2As5O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.28–2.67 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 2.24–2.92 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one BiO6 octahedra, corners with six AsO4 tetrahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Na–O bond distances ranging from 2.35–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the fifth 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 2.40–3.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six AsO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six AsO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two BiO6 octahedra, corners with five NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra, corners with three BiO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three NaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with three NaO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the eighteenth O2- site, O2- is bonded to two Na1+, one Bi3+, and one As5+ atom to form distorted edge-sharing ONa2BiAs trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2PrDyS6 by Materials Project

PrDyYb2S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Yb–S bond distances ranging from 2.55–3.09 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with three equivalent YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Yb–S bond distances ranging from 2.65–3.17 Å. Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.64–3.03 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Dy3+ and three equivalent Pr3+ atoms to form distorted SPr3Dy2 trigonal bipyramids that share corners with four equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, an edgeedge with one SYb3Pr2S octahedra, edges with three SYb2PrDy tetrahedra, and edges with four equivalent SPr3Dy2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. In the second S2- site, S2- is bonded to three equivalent Yb3+, two equivalent Pr3+, and one S2- atom to form distorted SYb3Pr2S octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent SYb2PrDy tetrahedra, corners with four equivalent SPr3Dy2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with four equivalent SYb3Pr2S octahedra, edges with three equivalent SYb2PrDy tetrahedra, and an edgeedge with one SPr3Dy2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with three equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SYb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–89°. In the fourth S2- site, S2- is bonded to two equivalent Yb3+, one Dy3+, and one Pr3+ atom to form distorted SYb2PrDy tetrahedra that share corners with two equivalent SYb3Pr2S octahedra, corners with five SYb2PrDy tetrahedra, a cornercorner with one SPr3Dy2 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, edges with three equivalent SYb3Pr2S octahedra, and edges with two equivalent SPr3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded to one Yb3+ and three equivalent Dy3+ atoms to form distorted SYbDy3 tetrahedra that share corners with five SYb2PrDy tetrahedra, corners with four equivalent SPr3Dy2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYbDy3 tetrahedra, and an edgeedge with one SPr3Dy2 trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom.

36 MATERIALS SCIENCE↗