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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li13Zn11Ge12 by Materials Project

Li13Zn11Ge12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the third Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the sixth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the seventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the eighth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the ninth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. In the tenth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the eleventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.67 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. There are one shorter (2.67 Å) and three longer (2.69 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. All Zn–Ge bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.71 Å) Zn–Ge bond lengths. In the sixth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.70 Å) Zn–Ge bond lengths. In the seventh Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.69 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the eighth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the ninth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the tenth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the eleventh Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. In the seventh Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the eighth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six equivalent GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the ninth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the tenth Ge site, Ge is bonded to six Li and two Zn atoms to form edge-sharing GeLi6Zn2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Sr25Cl52 by Materials Project

Sr25Cl52 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.13 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.19 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.98–3.39 Å. In the fourth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.14 Å. In the fifth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.14 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.98–3.37 Å. In the seventh Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.17 Å. In the eighth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.16 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.20 Å. In the tenth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.16 Å. In the eleventh Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.16 Å. In the twelfth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.88–3.16 Å. In the thirteenth Sr site, Sr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.13 Å. There are twenty-six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the eighth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the ninth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the tenth Cl site, Cl is bonded in a 4-coordinate geometry to four Sr atoms. In the eleventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twelfth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the thirteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the fourteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the fifteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the sixteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the seventeenth Cl site, Cl is bonded in a 3-coordinate geometry to three Sr atoms. In the eighteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the nineteenth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twentieth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms. In the twenty-sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTlO3 by Materials Project

TlNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the fifth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.86 Å. In the sixth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the seventh Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.87 Å. In the eighth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Sm2Mo2O7 by Materials Project

Sm2Mo2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.48 Å. In the third Sm3+ site, Sm3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.48 Å. In the fifth Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.48 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.46 Å. In the seventh Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.45 Å. In the eighth Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.46 Å. There are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.95–2.32 Å. In the second Mo4+ site, Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.29 Å. In the third Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.34 Å. In the fourth Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.34 Å. In the fifth Mo4+ site, Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.32 Å. In the sixth Mo4+ site, Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.29 Å. In the seventh Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.95–2.34 Å. In the eighth Mo4+ site, Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.29 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the second O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the third O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the ninth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the nineteenth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Mo2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Sm3+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials Data on Na5Mg5In3(SO4)12 by Materials Project

Na5Mg5In3(SO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.46 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.47 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.55 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.64 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.65 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.12 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.18 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.18 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.11–2.19 Å. There are twenty-four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eleventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twelfth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the thirteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the seventeenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the nineteenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the twentieth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twenty-first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twenty-second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the twenty-third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twenty-fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ninety-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2O3 by Materials Project

Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the fourth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the fifth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the sixth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the seventh Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the eighth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the ninth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the tenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the eleventh Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the twelfth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the ninth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the tenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eleventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twelfth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the thirteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventeenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the nineteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twentieth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pb3O8 by Materials Project

Pb3Nb2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.01 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.80 Å. In the sixth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.92 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.02 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.05 Å. In the ninth Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–2.80 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cr2B4PO16 by Materials Project

Na6Cr2B4PO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.51 Å. There are four inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Cr–O bond length. In the third Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Cr–O bond length. In the fourth Cr+4.50+ site, Cr+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr+4.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7AlSn11(PO4)18 by Materials Project

Na7AlSn11(PO4)18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first 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 2.45–2.56 Å. In the second 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 2.56–2.58 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.56 Å) and four longer (2.57 Å) Na–O bond lengths. In the fifth 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 2.49–2.51 Å. 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 2.58–2.63 Å. In the seventh Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.85 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.08 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the fifth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the sixth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.08 Å. In the seventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the eighth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.07 Å. In the ninth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the tenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.06 Å. In the eleventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eighteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-eighth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sn7 by Materials Project

HoSn4Ho2Sn3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one Ho2Sn3 sheet oriented in the (0, 0, 1) direction and one HoSn4 sheet oriented in the (0, 0, 1) direction. In the Ho2Sn3 sheet, Ho is bonded in a distorted hexagonal planar geometry to four equivalent Ho and two equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.39 Å) Ho–Ho bond lengths. Both Ho–Sn bond lengths are 3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are two shorter (3.01 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the HoSn4 sheet, Ho is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four equivalent Sn atoms. Both Ho–Ho bond lengths are 3.01 Å. All Ho–Sn bond lengths are 3.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.34 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MgZr(PO4)3 by Materials Project

Na3MgZr(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the second 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 2.41–3.01 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 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 2.47–3.03 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the sixth 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 2.46–2.67 Å. In the seventh 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 2.39–2.68 Å. In the eighth 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 2.45–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. In the tenth 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 2.43–3.05 Å. In the eleventh 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 2.49–3.04 Å. In the twelfth 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 2.47–2.69 Å. In the thirteenth 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 2.39–2.99 Å. In the fourteenth 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 2.35–2.68 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the sixteenth 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 2.34–2.87 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.05 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.07 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.18 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge, corner, and face-sharing ONa3MgP trigonal bipyramids. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first 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 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third 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 2.44–2.78 Å. In the fourth 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 2.50–2.72 Å. In the fifth 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 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh 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 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth 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 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh 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 2.52–2.78 Å. In the twelfth 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 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth 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 2.51–2.68 Å. In the fifteenth 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 2.47–2.71 Å. In the sixteenth 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 2.48–2.75 Å. In the seventeenth 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 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six 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 ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Co2C4SO16 by Materials Project

Na4Co2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.12 Å. There are eight 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 1.28–1.31 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 1.28–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth 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 1.28–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth 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 1.28–1.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg by Materials Project

Hg crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight mercury molecules and one Hg framework. In the Hg framework, there are ten inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.33 Å. In the second Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.34 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.28–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are two shorter (3.25 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are two shorter (3.25 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. All Hg–Hg bond lengths are 3.25 Å. In the seventh Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the eighth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the ninth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms. In the tenth Hg site, Hg is bonded in a distorted hexagonal planar geometry to six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Ce2Zn2Ni5 by Materials Project

Ce2Ni5Zn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Zn atoms. There are six shorter (2.84 Å) and three longer (3.23 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the fourth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the fifth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. In the sixth Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six Zn atoms. There are six shorter (2.91 Å) and six longer (3.21 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.30 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ce, six Ni, and one Zn atom to form distorted NiCe5ZnNi6 cuboctahedra that share corners with eight ZnCe4Zn4Ni4 cuboctahedra, corners with nine equivalent NiCe5ZnNi6 cuboctahedra, edges with four equivalent NiCe5ZnNi6 cuboctahedra, edges with four ZnCe4Zn4Ni4 cuboctahedra, faces with four ZnCe4Zn4Ni4 cuboctahedra, and faces with ten equivalent NiCe5ZnNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. The Ni–Zn bond length is 2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Ni, and three Zn atoms. All Ni–Zn bond lengths are 2.55 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Ni, and three Zn atoms. All Ni–Zn bond lengths are 2.56 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.52 Å. In the second Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Zn–Ni bond lengths. Both Zn–Zn bond lengths are 2.52 Å. In the third Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Zn–Ni bond lengths. In the fourth Zn site, Zn is bonded to six equivalent Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5ZnNi6 cuboctahedra. In the fifth Zn site, Zn is bonded to four Ce, four Ni, and four Zn atoms to form distorted ZnCe4Zn4Ni4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Ni4 cuboctahedra, corners with twelve equivalent NiCe5ZnNi6 cuboctahedra, edges with two equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent NiCe5ZnNi6 cuboctahedra, faces with two equivalent NiCe5ZnNi6 cuboctahedra, and faces with eight ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTlO3 by Materials Project

TlNbO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3Si3(WO3)4 by Materials Project

(W)3K6W5Al6Si6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three tungsten molecules and one K6W5Al6Si6O24 framework. In the K6W5Al6Si6O24 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.38 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.01 Å. In the fourth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fifth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. There are five inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. In the second W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.30 Å. In the third W2+ site, W2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) W–O bond lengths. In the fourth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.39 Å. In the fifth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.42 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗