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DOE OSTI2020

Materials Data on Na5H4BrO4 by Materials Project

Na5H4O4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+, four O2-, and two equivalent Br1- atoms to form distorted corner-sharing NaH2Br2O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Na–H bond lengths are 2.57 Å. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are one shorter (3.05 Å) and one longer (3.13 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. Both Na–Br bond lengths are 3.11 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, four O2-, and two equivalent Br1- atoms. There are one shorter (2.40 Å) and one longer (2.70 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. Both Na–Br bond lengths are 3.20 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. There are one shorter (3.23 Å) and one longer (3.35 Å) Na–Br bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Na–Br bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. Br1- is bonded in a 10-coordinate geometry to ten Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2Al3Si3O13 by Materials Project

Rb2O2(Na2Al3(SiO4)3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two Rb2O2 ribbons oriented in the (1, 0, 0) direction and one Na2Al3(SiO4)3 framework. In each Rb2O2 ribbon, Rb is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.85 Å. O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the Na2Al3(SiO4)3 framework, there are two 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 2.40–2.78 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 2.38–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 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 corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuTe2O29 by Materials Project

Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two 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 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth 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 sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MnMo8O47 by Materials Project

Na4Mo8MnO43(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Na4Mo8MnO43 framework. In the Na4Mo8MnO43 framework, there are two inequivalent Na sites. In the first 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 2.34–2.82 Å. In the second Na site, Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.72–2.21 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. Mn is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Mn–O bond length. There are twenty-two inequivalent O sites. In the first 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 second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the tenth 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 eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a linear geometry to one Mo and one Mn atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mo atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na and one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7I2O5 by Materials Project

Na7O5I2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O and one I atom. There are four shorter (2.18 Å) and one longer (2.45 Å) Na–O bond lengths. The Na–I bond length is 3.23 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent I atoms. All Na–O bond lengths are 2.46 Å. Both Na–I bond lengths are 3.47 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three O and three I atoms. There are one shorter (2.34 Å) and two longer (2.42 Å) Na–O bond lengths. There are one shorter (3.30 Å) and two longer (3.40 Å) Na–I bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to five Na atoms to form face-sharing ONa5 square pyramids. In the second O site, O is bonded to five Na atoms to form a mixture of face and corner-sharing ONa5 square pyramids. There are two inequivalent I sites. In the first I site, I is bonded in a body-centered cubic geometry to eight equivalent Na atoms. In the second I site, I is bonded in a 9-coordinate geometry to nine Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O and two F atoms to form NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO4F2 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are one shorter (2.36 Å) and one longer (2.43 Å) Na–F bond lengths. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. The Ca–F bond length is 2.41 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the fourth Ca site, Ca is bonded to six O and two F atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with four NaO4F2 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ca–F bond lengths. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. The Ca–F bond length is 2.42 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra and corners with eight ONa2CaTi tetrahedra. In the third O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra and corners with seven ONa2CaTi tetrahedra. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the ninth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra, corners with three OCa3Si tetrahedra, and corners with two equivalent FNa2Ca2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and corners with two equivalent FNa2Ca2 trigonal pyramids. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Ti, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with six OCa3Si tetrahedra and a cornercorner with one FNa2Ca2 trigonal pyramid. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 trigonal pyramids that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five ONa2CaTi tetrahedra, and an edgeedge with one FNa2Ca2 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form distorted FNa2Ca2 tetrahedra that share corners with five ONa2CaTi tetrahedra, a cornercorner with one FNa2Ca2 trigonal pyramid, and an edgeedge with one FNa2Ca2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zr2Si4O17 by Materials Project

Na6Zr2Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first 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 2.25–2.48 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six SiO5 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six equivalent SiO5 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.04 Å) and four longer (2.21 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZrO6 octahedra, and a cornercorner with one SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Si–O bond distances ranging from 1.64–2.26 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three 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 2-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 equivalent Na and two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2O7 by Materials Project

NaSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first 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 2.31–2.99 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 2.31–3.00 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.16–2.54 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is three shorter (1.60 Å) and one longer (1.76 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Si, and one O atom. The O–O bond length is 1.35 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a water-like geometry to two Na atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePO11 by Materials Project

Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.

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 Na2Th(SO6)3 by Materials Project

Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first 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 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(PO4)2 by Materials Project

Na3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three PO4 tetrahedra, edges with five NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom.

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 Na2Li18Ge17 by Materials Project

Na2Li18Ge17 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.90–3.19 Å. In the second Na site, Na is bonded in a distorted single-bond geometry to four Ge atoms. There are one shorter (3.01 Å) and three longer (3.37 Å) Na–Ge bond lengths. In the third Na site, Na is bonded in a 1-coordinate geometry to four Ge atoms. There are one shorter (3.04 Å) and three longer (3.35 Å) Na–Ge bond lengths. There are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Li bond distances ranging from 2.97–3.04 Å. There are a spread of Li–Ge bond distances ranging from 2.98–3.10 Å. In the second Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.95–3.05 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.87–3.07 Å. In the fourth Li site, Li is bonded in a 8-coordinate geometry to one Li and eight Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.88–3.02 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.79–2.86 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.55–2.69 Å. In the seventh Li site, Li is bonded to four Ge atoms to form distorted corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.74–2.92 Å. In the eighth Li site, Li is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.78–3.12 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.60–2.88 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.80–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.57–2.74 Å. In the twelfth Li site, Li is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.89–2.98 Å. In the thirteenth Li site, Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.60–2.95 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to one Na and nine Li atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Na, six Li, and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to one Na, six Li, and three equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 11-coordinate geometry to one Na, seven Li, and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to one Na, six Li, and three equivalent Ge atoms. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to seven Li and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.70 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 10-coordinate geometry to one Na, six Li, and three Ge atoms. The Ge–Ge bond length is 2.53 Å. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to one Na, five Li, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the eleventh Ge site, Ge is bonded in a 1-coordinate geometry to seven Li and three Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the twelfth Ge site, Ge is bonded in a 10-coordinate geometry to seven Li and three Ge atoms. The Ge–Ge bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Be3Si9(ClO12)2 by Materials Project

Na8Be3Si9(O12Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. The Na–Cl bond length is 2.84 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.84 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. The Na–Cl bond length is 2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. The Na–Cl bond length is 2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. The Na–Cl bond length is 2.71 Å. In the sixth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. The Na–Cl bond length is 2.81 Å. In the seventh Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. The Na–Cl bond length is 2.82 Å. In the eighth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. The Na–Cl bond length is 2.72 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Hg3 by Materials Project

Na8Hg3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are a spread of Na–Hg bond distances ranging from 3.17–3.44 Å. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are one shorter (3.23 Å) and three longer (3.39 Å) Na–Hg bond lengths. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four Hg atoms. There are one shorter (3.25 Å) and three longer (3.34 Å) Na–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight Na atoms. In the third Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sm17Si12(O25F)2 by Materials Project

Na3Sm17Si12(O25F)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.57 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 9-coordinate geometry to six O atoms. There are three shorter (2.48 Å) and three longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.47 Å) and three longer (2.60 Å) Na–O bond lengths. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.73 Å. In the second Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.58 Å. The Sm–F bond length is 2.43 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.82 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.76 Å. In the sixth Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.62 Å. In the seventh Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. The Sm–F bond length is 2.44 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.83 Å. In the ninth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.84 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. 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 three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Sm and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sm, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NaSi2)2 by Materials Project

Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.

36 MATERIALS SCIENCE↗