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DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 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 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth 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 Na10B18H6O35 by Materials Project

Na10B18H6O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.65 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth 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 2.28–2.79 Å. In the tenth 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 2.35–2.61 Å. There are eighteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one B3+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO14 by Materials Project

Xe(Na2O7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four xenon molecules and one Na2O7 framework. In the Na2O7 framework, there are two inequivalent Na sites. In the first 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 2.34–3.03 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) O–O bond length. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.89 Å) O–O bond length. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent O atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent Na and two equivalent O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one ONa2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Na, one Mo, and one O atom to form distorted ONa2MoO tetrahedra that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 70°. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two equivalent Na, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electrode roughness dependent electrodeposition of sodium at the nanoscale

Na metal is an attractive anode material for rechargeable Na ion batteries, however, the dendritic growth of Na can cause serious safety issues. Along with modifications of solid-electrolyte interphase (SEI), engineering the electrode has been reported to be effective in suppressing Na dendritic growth, likely by reducing localized current density accumulation. However, fundamental understanding of Na growth at the nanoscale is still limited. Here, we report an in-situ study of Na electrodeposition in electrochemical liquid cells with the electrodes in different surface roughness, e.g., flat or sharp curvature. Real time observation using transmission electron microscopy (TEM) reveals the Na electrodeposition with remarkable details. Relatively large Na grains (in the micrometer scale) are achieved on the flat electrode surface. The local SEI thickness variations impact the growth rate, thus the morphology of individual grains. In contrast, small Na grains (in tens of nanometers) grow explosively on the electrode at the point with sharp curvature. The newly formed Na grains preferentially deposit at the base of existing grains close to the electrode. Further studies using continuum-based computational modeling suggest that the growth mode of an alkali metal (e.g. Na) is strongly influenced by the transport properties of SEI. Our direct observation of Na deposition in combination with the theoretical modeling provides insights for comprehensive understanding of electrode roughness and SEI effects on Na electrochemical deposition.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Na15Pb4 by Materials Project

Na15Pb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Pb atoms to form distorted NaNa8Pb4 cuboctahedra that share corners with eight equivalent PbNa12 cuboctahedra, edges with eight equivalent NaNa8Pb4 cuboctahedra, and faces with four equivalent PbNa12 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.50 Å) Na–Na bond lengths. All Na–Pb bond lengths are 3.60 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to two equivalent Na and three equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.28–3.56 Å. Pb is bonded to twelve Na atoms to form distorted PbNa12 cuboctahedra that share corners with six equivalent NaNa8Pb4 cuboctahedra, edges with six equivalent PbNa12 cuboctahedra, faces with three equivalent NaNa8Pb4 cuboctahedra, and faces with five equivalent PbNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Sn4 by Materials Project

Na15Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, edges with eight equivalent NaNa8Sn4 cuboctahedra, and faces with four equivalent SnNa12 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.45 Å) Na–Na bond lengths. All Na–Sn bond lengths are 3.56 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to two equivalent Na and three equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.52 Å. Sn is bonded to twelve Na atoms to form distorted SnNa12 cuboctahedra that share corners with six equivalent NaNa8Sn4 cuboctahedra, edges with six equivalent SnNa12 cuboctahedra, faces with three equivalent NaNa8Sn4 cuboctahedra, and faces with five equivalent SnNa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn4O9 by Materials Project

Na10Zn4O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with six ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.58–2.90 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, edges with two ZnO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.41–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–O bond distances ranging from 2.23–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.35 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.41 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.71 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.36 Å) and two longer (2.51 Å) Na–O bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.08 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two ZnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one Zn2+ atom to form distorted ONa6Zn pentagonal bipyramids that share a cornercorner with one ONa6Zn pentagonal bipyramid and an edgeedge with one ONa4Zn2 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Na1+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two Zn2+ atoms to form distorted edge-sharing ONa4Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Fe4O9 by Materials Project

Na10Fe4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.40 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 2.35–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.35 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, edges with two NaO4 tetrahedra, and edges with two FeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the sixth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted ONa6Fe pentagonal bipyramids that share corners with two ONa6Fe pentagonal bipyramids and a cornercorner with one ONa3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form distorted corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe2+ atoms to form distorted corner-sharing ONa3Fe2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Mn4O9 by Materials Project

Na10Mn4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent MnO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are three shorter (2.32 Å) and one longer (2.35 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four MnO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO4 tetrahedra, corners with two MnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.13 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.15 Å. In the sixth Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.05 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted ONa6Mn pentagonal bipyramids that share corners with two ONa6Mn pentagonal bipyramids and a cornercorner with one ONa3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded to six Na1+ and one Mn2+ atom to form distorted corner-sharing ONa6Mn pentagonal bipyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Mn2+ atoms to form corner-sharing ONa3Mn2 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Na16N by Materials Project

Na16Ba6N crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to eight Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.54–3.78 Å. Both Na–Ba bond lengths are 4.30 Å. In the second Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NaBa6Na6 cuboctahedra, faces with six equivalent NaBa6Na6 cuboctahedra, and faces with two equivalent NBa6 octahedra. All Na–Ba bond lengths are 4.39 Å. Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.84 Å. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share faces with eight equivalent NaBa6Na6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2ClO5 by Materials Project

NaH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na2SnBi3 by Materials Project

K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with three equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al2P2O8F3 by Materials Project

Na3Al2P2O8F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are a spread of Na–F bond distances ranging from 2.38–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. There are a spread of Na–F bond distances ranging from 2.38–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. There are a spread of Na–F bond distances ranging from 2.46–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.36–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. There are a spread of Na–F bond distances ranging from 2.38–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.37–2.50 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. In the third Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There is one shorter (1.84 Å) and one longer (1.90 Å) Al–F bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlSi2H2O7 by Materials Project

Na(Si2Al)O6H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxosilanol molecules and one Na4Al4Si7(H4O13)2 sheet oriented in the (1, 0, 0) direction. In the Na4Al4Si7(H4O13)2 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Al3+, one H1+, and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–Al bond lengths. The Na–H bond length is 2.49 Å. There are one shorter (1.85 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Al3+, one Si4+, one H1+, and six O2- atoms. The Na–Al bond length is 2.23 Å. The Na–Si bond length is 2.22 Å. The Na–H bond length is 2.05 Å. There are a spread of Na–O bond distances ranging from 2.06–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 1.82 Å. There are one shorter (2.30 Å) and one longer (3.01 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 2.23 Å. There are one shorter (1.74 Å) and one longer (2.42 Å) Na–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.19 Å. In the second Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.61 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Al–H bond length is 2.02 Å. There are a spread of Al–O bond distances ranging from 2.15–2.38 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.32–2.05 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.58 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.89 Å) and one longer (1.83 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.51 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. In the fifth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Si–H bond length is 1.88 Å. There are a spread of Si–O bond distances ranging from 1.65–2.35 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.40–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (2.02 Å) Si–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The H–O bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.21 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.91 Å. The H–O bond length is 0.87 Å. In the fifth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The H–O bond length is 1.78 Å. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Na1+ and one O2- atom. The H–O bond length is 1.25 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one H1+ and two O2- atoms. There is one shorter (0.62 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The H–O bond length is 1.29 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two H1+, and one O2- atom. The O–O bond length is 1.74 Å. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr2Si2PO12 by Materials Project

Na3Zr2Si2PO12 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the fifth 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 2.48–2.84 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 2.35–2.66 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.78 Å. In the ninth 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 2.37–2.76 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.83 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.73 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.28 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.28 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zr4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the forty-fourth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H(SO4)2 by Materials Project

Na3H(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Na–O bond distances ranging from 2.22–2.61 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are a spread of Na–O bond distances ranging from 2.21–2.58 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the eighth 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 2.36–2.87 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the tenth 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 2.35–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6SbO5 by Materials Project

Na6SbO5 crystallizes in the orthorhombic Cmcm 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 atoms. There are a spread of Na–O bond distances ranging from 2.46–2.57 Å. In the second Na site, Na is bonded to four equivalent O atoms to form distorted NaO4 tetrahedra that share corners with four equivalent SbO5 square pyramids and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.02 Å) and four longer (2.11 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Sb atom. In the second O site, O is bonded to six Na and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ONa6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗