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DOE OSTI2020

Materials Data on Eu2Nb4O13 by Materials Project

Eu2Nb4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.24–2.54 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.57 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.96–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Eu3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Eu3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Eu3+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Eu3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on K2NbCl3 by Materials Project

K2NbCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (3.27 Å) and one longer (3.64 Å) K–Cl bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.26 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 2.98–3.40 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.26 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.31 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.43 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.49 Å. In the eighth K site, K is bonded in a 3-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 2.99–3.74 Å. In the ninth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.28 Å. In the tenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.69 Å. In the eleventh K site, K is bonded in a 4-coordinate geometry to one Nb and three Cl atoms. The K–Nb bond length is 3.80 Å. There are a spread of K–Cl bond distances ranging from 3.04–3.36 Å. In the twelfth K site, K is bonded in a 1-coordinate geometry to three Cl atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.64 Å. In the thirteenth K site, K is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.39 Å. In the fourteenth K site, K is bonded in a 5-coordinate geometry to one Nb and four Cl atoms. The K–Nb bond length is 3.67 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the fifteenth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.37 Å. In the sixteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.23 Å. In the seventeenth K site, K is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. In the eighteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.58 Å. In the nineteenth K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.01–3.38 Å. In the twentieth K site, K is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.27 Å. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.61 Å. In the second Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.59 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.52–2.64 Å. In the fourth Nb site, Nb is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb site, Nb is bonded in a distorted T-shaped geometry to three Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.51–2.56 Å. In the sixth Nb site, Nb is bonded in a distorted water-like geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.57 Å) Nb–Cl bond lengths. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.53–2.87 Å. In the eighth Nb site, Nb is bonded in a distorted bent 120 degrees geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Nb–Cl bond lengths. In the ninth Nb site, Nb is bonded in a 2-coordinate geometry to one K and two Cl atoms. There are one shorter (2.52 Å) and one longer (2.60 Å) Nb–Cl bond lengths. In the tenth Nb site, Nb is bonded in a distorted square co-planar geometry to four Cl atoms. There are a spread of Nb–Cl bond distances ranging from 2.54–2.72 Å. There are thirty inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Nb atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two K and one Nb atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the fourth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one Nb atom. In the seventh Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom. In the eighth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Nb atoms. In the ninth Cl site, Cl is bonded to three K and two Nb atoms to form a mixture of distorted edge and corner-sharing ClK3Nb2 trigonal bipyramids. In the tenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the eleventh Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twelfth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of face, edge, and corner-sharing ClK4Nb square pyramids. In the thirteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the fourteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the fifteenth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, edges with two ClK4Nb square pyramids, an edgeedge with one ClK3Nb2 trigonal bipyramid, and a faceface with one ClK4Nb square pyramid. In the sixteenth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the seventeenth Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Nb atom. In the eighteenth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted edge and corner-sharing ClK4Nb trigonal bipyramids. In the nineteenth Cl site, Cl is bonded in a distorted T-shaped geometry to two K and one Nb atom. In the twentieth Cl site, Cl is bonded to four K and one Nb atom to form ClK4Nb square pyramids that share corners with two equivalent ClK4Nb square pyramids, corners with two equivalent ClK3Nb2 trigonal bipyramids, edges with two ClK4Nb square pyramids, and a faceface with one ClK4Nb square pyramid. In the twenty-first Cl site, Cl is bonded to four K and one Nb atom to form a mixture of edge and corner-sharing ClK4Nb square pyramids. In the twenty-second Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-third Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Nb atom. In the twenty-fourth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-fifth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Nb atoms. In the twenty-sixth Cl site, Cl is bonded in a 3-coordinate geometry to two K and one Nb atom. In the twenty-seventh Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb trigonal bipyramids. In the twenty-eighth Cl site, Cl is bonded to four K and one Nb atom to form a mixture of distorted face, edge, and corner-sharing ClK4Nb square pyramids. In the twenty-ninth Cl site, Cl is bonded in a 4-coordinate geometry to four K atoms. In the thirtieth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three K and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Bi2O11 by Materials Project

Sr6Bi2O11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four equivalent BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are one shorter (2.27 Å) and four longer (2.35 Å) Sr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent SrO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.16 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid. There are one shorter (2.04 Å) and four longer (2.12 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.38 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.49 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.82 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.42 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.10–2.32 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Lu–O bond distances ranging from 2.20–2.27 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.40 Å. In the tenth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two TiO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.51 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.57 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.51 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.44 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.47 Å. In the fifteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.55 Å. In the sixteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LuO6 octahedra, corners with two TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form OLu2Ti2 tetrahedra that share corners with three OLu4 tetrahedra and an edgeedge with one OLu2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with three OLu2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share corners with eight OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLu2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the tenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with two OLu2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Lu3+ atoms. In the twenty-first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with four OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with five OLu3Ti tetrahedra, edges with three OLu4 tetrahedra, and an edgeedge with one OLu3Ti trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the thirty-third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with four OLu3Ti tetrahedra and an edgeedge with one OLu4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form corner-sharing OLu4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Ho14(PbS8)3 by Materials Project

Ho14(PbS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.18 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.12 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.16 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.16 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.03 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.06 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.18 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.03 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.14 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the third S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing SHo5 square pyramids. In the fifth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the sixth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing SHo5 square pyramids. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to five Ho3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the twenty-third S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(Mo6S7)8 by Materials Project

K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.70 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.92 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.97 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.44–3.11 Å. In the seventh Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.47 Å. In the eighth Mo site, Mo is bonded to four S atoms to form distorted corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second S site, S is bonded in a 6-coordinate geometry to two K and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to two equivalent K and three Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the eighth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Mo atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Mo atoms. In the eleventh S site, S is bonded in a 4-coordinate geometry to one K and three equivalent Mo atoms. In the twelfth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth 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 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth 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 2.40–3.04 Å. In the tenth 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 2.41–2.84 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 2.53–2.89 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 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth 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 2.50–3.03 Å. In the fifteenth 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 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth 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 2.43–3.03 Å. In the eighteenth 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 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate 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 Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr2Si2PO12 by Materials Project

Na3Zr2Si2PO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.50–2.85 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 2.50–3.01 Å. In the third 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 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 2.38–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.79 Å. In the sixth 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 2.41–3.00 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.14 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.91 Å. In the third Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.74 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.82 Å. In the fifth 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 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth 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 2.45–2.79 Å. In the tenth 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 2.44–2.86 Å. In the eleventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.76 Å. In the twelfth 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 2.42–2.89 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 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 2.38–2.83 Å. In the sixteenth 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 2.40–2.88 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 2.38–2.94 Å. In the eighteenth 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 2.42–2.99 Å. In the nineteenth 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 2.40–2.80 Å. In the twentieth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti7In(PO4)12 by Materials Project

Li5Ti7In(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 pentagonal pyramid, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of In–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.54 Å) and two longer (1.55 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 LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaZr2Be(PO4)4 by Materials Project

KNaBeZr2(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.39 Å. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.56–1.70 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.79 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one O2- atom. The O–O bond length is 1.48 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Zr4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Be2+, one Zr4+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on K24Zr18Se91 by Materials Project

K24Zr18Se91 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.21–3.52 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.34–4.00 Å. In the third K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.74 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.11–3.68 Å. In the fifth K site, K is bonded in a distorted hexagonal planar geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.48–3.63 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.25–3.68 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.92 Å. In the eighth K site, K is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.27–3.44 Å. In the tenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.75 Å. In the eleventh K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.69 Å. In the twelfth K site, K is bonded to six Se atoms to form distorted KSe6 pentagonal pyramids that share an edgeedge with one ZrSe6 octahedra and an edgeedge with one ZrSe4 trigonal pyramid. There are a spread of K–Se bond distances ranging from 3.22–3.65 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.28–3.78 Å. In the fourteenth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.78 Å. In the fifteenth K site, K is bonded in a 5-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.87 Å. In the sixteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.70 Å. In the seventeenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.18–3.44 Å. In the eighteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.15–3.71 Å. In the nineteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.24–3.63 Å. In the twentieth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.26–3.84 Å. In the twenty-first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. In the twenty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.78 Å. In the twenty-third K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.25–3.80 Å. In the twenty-fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.28–3.66 Å. There are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted pentagonal pyramidal geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.55–2.99 Å. In the second Zr site, Zr is bonded in a trigonal pyramidal geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.43–2.63 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.83 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.66 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.50–2.70 Å. In the sixth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.66–2.85 Å. In the seventh Zr site, Zr is bonded to four Se atoms to form corner-sharing ZrSe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zr–Se bond distances ranging from 2.52–2.59 Å. In the eighth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.61–2.99 Å. In the ninth Zr site, Zr is bonded to four Se atoms to form distorted ZrSe4 trigonal pyramids that share a cornercorner with one ZrSe6 octahedra and an edgeedge with one KSe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Zr–Se bond distances ranging from 2.46–2.62 Å. In the tenth Zr site, Zr is bonded in a tetrahedral geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.48–2.64 Å. In the eleventh Zr site, Zr is bonded to five Se atoms to form a mixture of distorted face and corner-sharing ZrSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–Se bond distances ranging from 2.52–2.70 Å. In the twelfth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.47–2.90 Å. In the thirteenth Zr site, Zr is bonded to six Se atoms to form distorted ZrSe6 octahedra that share a cornercorner with one ZrSe4 tetrahedra, a faceface with one ZrSe6 octahedra, and a faceface with one ZrSe5 trigonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.59–2.87 Å. In the fourteenth Zr site, Zr is bonded to six Se atoms to form distorted ZrSe6 octahedra that share a cornercorner with one ZrSe5 trigonal bipyramid, a cornercorner with one ZrSe4 trigonal pyramid, an edgeedge with one KSe6 pentagonal pyramid, and a faceface with one ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.45–2.93 Å. In the fifteenth Zr site, Zr is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Zr–Se bond distances ranging from 2.66–3.02 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.69 Å. In the seventeenth Zr site, Zr is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Zr–Se bond distances ranging from 2.61–3.12 Å. In the eighteenth Zr site, Zr is bonded in a distorted trigonal bipyramidal geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.46–2.77 Å. There are ninety-one inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.90 Å) Se–Se bond lengths. In the third Se site, Se is bonded in a 1-coordinate geometry to two Zr and one Se atom. The Se–Se bond length is 2.45 Å. In the fourth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.53 Å. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two K and two Zr atoms. In the sixth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the seventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to three K and one Se atom. The Se–Se bond length is 2.35 Å. In the eighth Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and two Se atoms. There are one shorter (2.39 Å) and one longer (3.07 Å) Se–Se bond lengths. In the ninth Se site, Se is bonded in a 1-coordinate geometry to one K, one Zr, and two Se atoms. The Se–Se bond length is 2.57 Å. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the eleventh Se site, Se is bonded in a 3-coordinate geometry to two K and one Se atom. The Se–Se bond length is 2.31 Å. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms. In the thirteenth Se site, Se is bonded in a distorted T-shaped geometry to one K and two Se atoms. The Se–Se bond length is 2.38 Å. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to two K and two Se atoms. There are one shorter (2.40 Å) and one longer (2.76 Å) Se–Se bond lengths. In the fifteenth Se site, Se is bonded in a distorted see-saw-like geometry to three K and one Se atom. In the sixteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the seventeenth Se site, Se is bonded in a distorted bent 150 degrees geometry to two Zr and one Se atom. In the eighteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one K and two Se atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Se–Se bond lengths. In the nineteenth Se site, Se is bonded in a 1-coordinate geometry to one K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the twentieth Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a distorted tetrahedral geometry to two K and two Se atoms. The Se–Se bond length is 2.33 Å. In the twenty-second Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.61 Å. In the twenty-third Se site, Se is bonded in a 3-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.79 Å. In the twenty-fourth Se site, Se is bonded in a 3-coordinate geometry to two Zr and one Se atom. In the twenty-fifth Se site, Se is bonded in a 4-coordinate geometry to two K and two Se atoms. There are one shorter (2.28 Å) and one longer (2.56 Å) Se–Se bond lengths. In the twenty-sixth Se site, Se is bonded to two K and two Se atoms to form distorted edge-sharing SeK2Se2 tetrahedra. There are one shorter (2.40 Å) and one longer (2.43 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the twenty-eighth Se site, Se is bonded in a distorted single-bond geometry to one Zr and one Se atom. The Se–Se bond length is 2.41 Å. In the twenty-ninth Se site, Se is bonded in a rectangular see-saw-like geometry to one K and three Zr atoms. In the thirtieth Se site, Se is bonded in a distorted single-bond geometry to two K and one Zr atom. In the thirty-first Se site, Se is bonded in a 4-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 3.16 Å. In the thirty-second Se site, Se is bonded in a 3-coordinate geometry to one K, one Zr, and one Se atom. In the thirty-third Se site, Se is bonded in a 1-coordinate geometry to two K and two Se atoms. The Se–Se bond length is 2.27 Å. In the thirty-fourth Se site, Se is bonded in a distorted see-saw-like geometry to three K and one Se atom. The Se–Se bond length is 2.38 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 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 2.31–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.13–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.46 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.34 Å. In the eighth 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 2.20–2.63 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.11–2.50 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project

SrNd10Se10O36Cl7SeSeCl crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two chloroselenurane molecules, two selenium molecules, and one SrNd10Se10O36Cl7 framework. In the SrNd10Se10O36Cl7 framework, Sr2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.94 Å. There are a spread of Sr–Cl bond distances ranging from 2.90–3.00 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.65 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.55 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.56 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.86 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.54 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Nd–Cl bond lengths. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.52 Å. There are one shorter (2.78 Å) and one longer (2.84 Å) Nd–Cl bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.52 Å. There are a spread of Nd–Cl bond distances ranging from 2.89–3.19 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. There are ten inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.73 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the fifth Se4+ site, Se4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 2.10 Å. There are one shorter (2.45 Å) and one longer (2.96 Å) Se–Cl bond lengths. In the sixth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the eighth Se4+ site, Se4+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 3.06 Å. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.76 Å) and one longer (2.49 Å) Se–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one O2- atom. The O–O bond length is 1.35 Å. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.52 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.50 Å. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and one O2- atom. The O–O bond length is 1.47 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.42 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one O2- atom. The O–O bond length is 1.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd3+ and one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Se4+, and one O2- atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, and one O2- atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, and one O2- atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+, one O2-, and one Cl1- atom. The O–Cl bond length is 3.10 Å. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Se4+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nd3+ and two Se4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sr2+, one Nd3+, one Se4+, and one O2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Fe3B24(PbO24)2 by Materials Project

Li11Fe3B24(PbO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.44 Å. There are twenty-four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the twenty-second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.65 Å. In the twenty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.78 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.76 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two B atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Fe and two B atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and two B atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-fourth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the forty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Fe and two B atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Tl10Mo12PbO48 by Materials Project

Hf3Mo12Tl10PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (3.06 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.52 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Tl1+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Pb6O19 by Materials Project

Re6Pb6O19 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are four inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.02 Å) and three longer (2.03 Å) Re–O bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Re–O bond distances ranging from 2.01–2.03 Å. In the fourth Re+4.33+ site, Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Re–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.76 Å. In the third 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 2.54–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Re+4.33+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗