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DOE OSTI2020

Materials Data on Na2MnCdFe(PO4)3 by Materials Project

Na2MnFeCd(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, an edgeedge with one CdO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two equivalent MnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.42 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 NaO8 hexagonal bipyramid, a cornercorner with one CdO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.53 Å) and two longer (1.58 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 two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe3+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgTe5O14 by Materials Project

NaAgTe5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four TeO5 square pyramids and edges with six TeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.91 Å. There are six inequivalent Te+5.20+ sites. In the first Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Te–O bond distances ranging from 1.92–2.45 Å. In the third Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the fourth Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Te–O bond distances ranging from 1.89–2.33 Å. In the fifth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the sixth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+5.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te+5.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Te+5.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.20+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Te+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Si7O18 by Materials Project

Na8Si7O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra, faces with three equivalent NaO8 hexagonal bipyramids, and a faceface with one SiO6 octahedra. There are three shorter (2.23 Å) and three longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent SiO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with six equivalent NaO8 hexagonal bipyramids, and faces with two equivalent NaO6 octahedra. All Si–O bond lengths are 1.83 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one SiO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing ONa3Si2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu4(AsO4)3 by Materials Project

NaCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one As5+ atom to form distorted ONa2CuAs trigonal pyramids that share corners with six ONa2CuAs trigonal pyramids and edges with three ONaCu2As trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCu2As trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Si6SnO18 by Materials Project

Na8SnSi6O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra, faces with three equivalent NaO8 hexagonal bipyramids, and a faceface with one SnO6 octahedra. There are three shorter (2.28 Å) and three longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent SiO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with six equivalent NaO8 hexagonal bipyramids, and faces with two equivalent NaO6 octahedra. All Sn–O bond lengths are 2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuTe2O29 by Materials Project

Na4CuTe2O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TeO5 square pyramid, corners with three equivalent ONaCuTeO tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.91 Å) and two longer (2.01 Å) Cu–O bond length. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO8 hexagonal bipyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 2.05–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.78 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded to one Na, one Cu, one Te, and one O atom to form distorted ONaCuTeO tetrahedra that share corners with three equivalent NaO8 hexagonal bipyramids and a cornercorner with one ONaCuTeO tetrahedra. The O–O bond length is 1.40 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6W6Se2O25 by Materials Project

Na6W6Se2O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two WO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.78 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 2.40–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six WO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 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 2.41–2.58 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of W–O bond distances ranging from 1.77–2.29 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.43 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of W–O bond distances ranging from 1.78–2.28 Å. In the fourth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.78–2.31 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.80–2.09 Å. There are two inequivalent Se4+ sites. In the first 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 1.72–1.78 Å. In the second 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 1.70–1.83 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two W6+ atoms to form a mixture of distorted edge and corner-sharing ONa2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two W6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two W6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W6+, and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa3Se tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form distorted ONa3Se tetrahedra that share corners with two ONa2W2 tetrahedra and an edgeedge with one ONa3Se tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one W6+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeBO3 by Materials Project

NaFeBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with six equivalent NaO8 hexagonal bipyramids, corners with two equivalent FeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, edges with four equivalent FeO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Na–O bond distances ranging from 2.57–2.70 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, faces with two equivalent NaO8 hexagonal bipyramids, and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(BiO2)21 by Materials Project

Na2(BiO2)21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Bi+3.90+ sites. In the first Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–52°. All Bi–O bond lengths are 2.16 Å. In the second Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the third Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the fifth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the sixth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are four shorter (2.22 Å) and two longer (2.23 Å) Bi–O bond lengths. In the seventh Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.68 Å. In the eighth Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share an edgeedge with one NaO8 hexagonal bipyramid, edges with two BiO8 hexagonal bipyramids, and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.77 Å. In the ninth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. In the tenth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Bi+3.90+ atoms to form corner-sharing ONaBi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2O11 by Materials Project

Na2Ti2Si2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Na–O bond distances ranging from 2.46–2.80 Å. In the second 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 2.31–2.77 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2U2O7 by Materials Project

Na2U2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent UO6 octahedra, edges with four equivalent NaO7 pentagonal bipyramids, and edges with four equivalent UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.55–2.88 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, edges with four equivalent NaO8 hexagonal bipyramids, edges with two equivalent UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, edges with four equivalent NaO8 hexagonal bipyramids, edges with two equivalent UO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.86–2.57 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of U–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded to one Na1+ and three U6+ atoms to form distorted ONaU3 trigonal pyramids that share corners with two equivalent ONaU3 trigonal pyramids and an edgeedge with one ONa3U tetrahedra. In the fifth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted ONa3U tetrahedra that share corners with two equivalent ONa3U tetrahedra and an edgeedge with one ONaU3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNd3Ti2(SbO7)2 by Materials Project

NaNd3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.62 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Nd3+ atoms to form corner-sharing ONaNd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGd3Ti2(SbO7)2 by Materials Project

NaGd3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.58 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four GdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.95 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Gd3+ atoms to form ONaGd3 tetrahedra that share corners with six ONaGd3 tetrahedra and an edgeedge with one ONaGdSb2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+, one Gd3+, and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing ONaGdSb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYb3Ti2(SbO7)2 by Materials Project

NaYb3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.57 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.20–2.62 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.94 Å) and four longer (1.97 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Yb3+, and two equivalent Sb5+ atoms to form distorted ONaYbSb2 tetrahedra that share corners with six ONaYbSb2 tetrahedra and an edgeedge with one ONaYb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form a mixture of edge and corner-sharing ONaYb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaSb2O7 by Materials Project

NaCaSb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are two shorter (2.23 Å) and six longer (2.58 Å) Ca–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.01 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na and two equivalent Ca atoms to form ONa2Ca2 tetrahedra that share corners with sixteen ONa2Ca2 tetrahedra and edges with six ONaCaSb2 tetrahedra. In the second O site, O is bonded to one Na, one Ca, and two Sb atoms to form a mixture of distorted edge and corner-sharing ONaCaSb2 tetrahedra. In the third O site, O is bonded to two equivalent Na and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fourth O site, O is bonded to two equivalent Ca and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr(SiO3)6 by Materials Project

Na3Zr(SiO3)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si12O37 by Materials Project

(Na5Zr2(SiO3)12)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na5Zr2(SiO3)12 framework. In the Na5Zr2(SiO3)12 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. All Si–O bond lengths are 1.63 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Si atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaDy3Ti2(SbO7)2 by Materials Project

NaDy3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and two equivalent Sb5+ atoms to form distorted ONaDySb2 tetrahedra that share corners with six ONaDySb2 tetrahedra and an edgeedge with one ONaDy3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONaDy3 tetrahedra.

36 MATERIALS SCIENCE↗