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DOE OSTI2020

Materials Data on Na3Ni by Materials Project

Na3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NaNa4Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with sixteen NaNa4Ni4 cuboctahedra, edges with four equivalent NiNa12 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, and faces with six equivalent NaNa4Ni4 cuboctahedra. All Na–Na bond lengths are 3.21 Å. All Na–Ni bond lengths are 3.21 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Ni atoms to form distorted NaNa8Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with twenty NaNa4Ni4 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, faces with four equivalent NaNa8Ni4 cuboctahedra, and faces with six equivalent NiNa12 cuboctahedra. All Na–Ni bond lengths are 3.27 Å. Ni is bonded to twelve Na atoms to form NiNa12 cuboctahedra that share corners with four equivalent NiNa12 cuboctahedra, corners with twenty-four NaNa4Ni4 cuboctahedra, edges with eight equivalent NaNa4Ni4 cuboctahedra, edges with eight equivalent NiNa12 cuboctahedra, faces with four equivalent NiNa12 cuboctahedra, and faces with six equivalent NaNa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSeO3 by Materials Project

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. 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 2.39–2.96 Å. In the second 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 2.30–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (2.13 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se trigonal pyramids. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd by Materials Project

Na3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Cd atoms to form distorted NaNa8Cd4 cuboctahedra that share corners with twelve equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent NaNa8Cd4 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with ten equivalent NaNa8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.55 Å) Na–Na bond lengths. All Na–Cd bond lengths are 3.55 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Cd atoms. All Na–Cd bond lengths are 3.43 Å. Cd is bonded to twelve Na atoms to form CdNa12 cuboctahedra that share corners with four equivalent CdNa12 cuboctahedra, edges with eight equivalent CdNa12 cuboctahedra, edges with sixteen equivalent NaNa8Cd4 cuboctahedra, faces with four equivalent CdNa12 cuboctahedra, and faces with eight equivalent NaNa8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nb by Materials Project

Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nb atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with ten equivalent NaNa8Nb4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.52 Å) Na–Na bond lengths. All Na–Nb bond lengths are 3.52 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Nb atoms. All Na–Nb bond lengths are 3.37 Å. Nb is bonded to twelve Na atoms to form NbNa12 cuboctahedra that share corners with four equivalent NbNa12 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Nb4 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with eight equivalent NaNa8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5S3ClO12 by Materials Project

Na5S3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six equivalent Na atoms to form ClNa6 octahedra that share corners with six equivalent ONa3S tetrahedra and faces with two equivalent ClNa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Os by Materials Project

Na3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Os4 tetrahedra. All Na–Na bond lengths are 3.12 Å. All Na–Os bond lengths are 3.12 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Os atoms. All Na–Os bond lengths are 3.60 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YbC2(O3F)2 by Materials Project

Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O17 by Materials Project

Na2B4O17 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 in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.88 Å) Na–O bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 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 distorted bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO3 by Materials Project

Na2CO3 crystallizes in the monoclinic P2_1/c 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 face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.07 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.01 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 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 2.39–2.63 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pd by Materials Project

Na3Pd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Pd atoms. All Na–Na bond lengths are 3.17 Å. All Na–Pd bond lengths are 3.17 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pd atoms to form NaNa8Pd4 cuboctahedra that share corners with four equivalent NaNa8Pd4 cuboctahedra, corners with eight equivalent PdNa12 cuboctahedra, edges with eight equivalent NaNa8Pd4 cuboctahedra, faces with four equivalent NaNa8Pd4 cuboctahedra, and faces with six equivalent PdNa12 cuboctahedra. All Na–Pd bond lengths are 3.36 Å. Pd is bonded to twelve Na atoms to form PdNa12 cuboctahedra that share corners with four equivalent PdNa12 cuboctahedra, corners with eight equivalent NaNa8Pd4 cuboctahedra, edges with eight equivalent PdNa12 cuboctahedra, faces with four equivalent PdNa12 cuboctahedra, and faces with six equivalent NaNa8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr by Materials Project

Na3Pr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Pr atoms to form NaNa8Pr4 cuboctahedra that share corners with twelve equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.76 Å) Na–Na bond lengths. All Na–Pr bond lengths are 3.76 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pr atoms to form distorted NaNa8Pr4 cuboctahedra that share corners with four equivalent NaNa8Pr4 cuboctahedra, corners with eight equivalent PrNa12 cuboctahedra, edges with twenty-four NaNa8Pr4 cuboctahedra, faces with six equivalent PrNa12 cuboctahedra, and faces with twelve NaNa8Pr4 cuboctahedra. All Na–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Na atoms to form PrNa12 cuboctahedra that share corners with four equivalent PrNa12 cuboctahedra, corners with eight equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO4 by Materials Project

NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Si3SnO11 by Materials Project

Na2SnSi3O11 crystallizes in the orthorhombic C222_1 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 distorted NaO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.49–2.52 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.09 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 NaO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. 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 distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MnO4 by Materials Project

Na3MnO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Na–O bond lengths are 2.33 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are one shorter (2.21 Å) and three longer (2.39 Å) Na–O bond lengths. In the third Na site, Na is bonded in a trigonal planar geometry to three equivalent O atoms. All Na–O bond lengths are 2.34 Å. Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.69 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB5H8O13 by Materials Project

NaB5H8O13 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four NaB5H8O13 ribbons oriented in the (1, 0, 1) direction. 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 two shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are eight inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Eu by Materials Project

Na3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Eu atoms. All Na–Na bond lengths are 3.74 Å. All Na–Eu bond lengths are 3.74 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Eu atoms. All Na–Eu bond lengths are 4.32 Å. Eu is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 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 2.39–2.89 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 2.25–2.83 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. In the seventh 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 2.24–2.85 Å. In the eighth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.83 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 2.37–2.81 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four FeO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. 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 FeO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–42°. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Nd4Si4O17 by Materials Project

Na5Nd4Si4O17 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. 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 2.46–2.95 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.67–2.93 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Nd, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the third O site, O is bonded to two equivalent Na and four equivalent Nd atoms to form corner-sharing ONa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one Nd, and one Si atom.

36 MATERIALS SCIENCE↗