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DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au 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 to four equivalent Na and four equivalent Au atoms to form distorted NaNa4Au4 tetrahedra that share corners with eight equivalent NaNa8Au4 cuboctahedra, corners with eight equivalent NaNa4Au4 tetrahedra, edges with four equivalent NaNa8Au4 cuboctahedra, edges with twelve equivalent NaNa4Au4 tetrahedra, and faces with six equivalent NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Au atoms to form NaNa8Au4 cuboctahedra that share corners with four equivalent NaNa8Au4 cuboctahedra, corners with sixteen equivalent NaNa4Au4 tetrahedra, edges with eight equivalent NaNa8Au4 cuboctahedra, edges with eight equivalent NaNa4Au4 tetrahedra, and faces with four equivalent NaNa8Au4 cuboctahedra. All Na–Au bond lengths are 3.61 Å. Au is bonded in a distorted body-centered cubic geometry to twelve Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Bi by Materials Project

Na3Bi 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 Bi atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Bi4 tetrahedra. All Na–Na bond lengths are 3.34 Å. All Na–Bi bond lengths are 3.34 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Bi atoms. All Na–Bi bond lengths are 3.85 Å. Bi is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Be by Materials Project

Na3Be 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 Be atoms to form distorted NaNa8Be4 cuboctahedra that share corners with twelve equivalent NaNa8Be4 cuboctahedra, edges with eight equivalent BeNa12 cuboctahedra, edges with sixteen NaNa8Be4 cuboctahedra, faces with four equivalent BeNa12 cuboctahedra, and faces with fourteen NaNa8Be4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.33 Å) Na–Na bond lengths. All Na–Be bond lengths are 3.33 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Be atoms to form distorted NaNa8Be4 cuboctahedra that share corners with four equivalent NaNa8Be4 cuboctahedra, corners with eight equivalent BeNa12 cuboctahedra, edges with twenty-four NaNa8Be4 cuboctahedra, faces with six equivalent BeNa12 cuboctahedra, and faces with twelve NaNa8Be4 cuboctahedra. All Na–Be bond lengths are 3.30 Å. Be is bonded to twelve Na atoms to form BeNa12 cuboctahedra that share corners with four equivalent BeNa12 cuboctahedra, corners with eight equivalent NaNa8Be4 cuboctahedra, edges with eight equivalent BeNa12 cuboctahedra, edges with sixteen equivalent NaNa8Be4 cuboctahedra, faces with four equivalent BeNa12 cuboctahedra, and faces with fourteen NaNa8Be4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr by Materials Project

Na3Cr 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 equivalent Na and four equivalent Cr atoms to form distorted NaNa8Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with twenty NaNa8Cr4 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, faces with four equivalent NaNa8Cr4 cuboctahedra, and faces with six equivalent CrNa12 cuboctahedra. All Na–Na bond lengths are 3.46 Å. All Na–Cr bond lengths are 3.51 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Cr atoms to form distorted NaNa4Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with sixteen NaNa8Cr4 cuboctahedra, edges with four equivalent CrNa12 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, and faces with six equivalent NaNa4Cr4 cuboctahedra. All Na–Cr bond lengths are 3.46 Å. Cr is bonded to twelve Na atoms to form CrNa12 cuboctahedra that share corners with four equivalent CrNa12 cuboctahedra, corners with twenty-four NaNa8Cr4 cuboctahedra, edges with eight equivalent NaNa4Cr4 cuboctahedra, edges with eight equivalent CrNa12 cuboctahedra, faces with four equivalent CrNa12 cuboctahedra, and faces with six equivalent NaNa8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Re by Materials Project

Na3Re 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 Re atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Re4 tetrahedra. All Na–Na bond lengths are 3.23 Å. All Na–Re bond lengths are 3.23 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Re atoms. All Na–Re bond lengths are 3.73 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pt by Materials Project

Na3Pt 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 to four equivalent Na and four equivalent Pt atoms to form distorted NaNa4Pt4 tetrahedra that share corners with eight equivalent NaNa8Pt4 cuboctahedra, corners with eight equivalent PtNa12 cuboctahedra, corners with eight equivalent NaNa4Pt4 tetrahedra, edges with four equivalent NaNa8Pt4 cuboctahedra, edges with four equivalent PtNa12 cuboctahedra, edges with twelve equivalent NaNa4Pt4 tetrahedra, and faces with six equivalent NaNa4Pt4 tetrahedra. All Na–Na bond lengths are 3.07 Å. All Na–Pt bond lengths are 3.07 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pt atoms to form NaNa8Pt4 cuboctahedra that share corners with four equivalent NaNa8Pt4 cuboctahedra, corners with eight equivalent PtNa12 cuboctahedra, corners with sixteen equivalent NaNa4Pt4 tetrahedra, edges with eight equivalent NaNa8Pt4 cuboctahedra, edges with eight equivalent NaNa4Pt4 tetrahedra, faces with four equivalent NaNa8Pt4 cuboctahedra, and faces with six equivalent PtNa12 cuboctahedra. All Na–Pt bond lengths are 3.39 Å. Pt is bonded to twelve Na atoms to form distorted PtNa12 cuboctahedra that share corners with four equivalent PtNa12 cuboctahedra, corners with eight equivalent NaNa8Pt4 cuboctahedra, corners with sixteen equivalent NaNa4Pt4 tetrahedra, edges with eight equivalent PtNa12 cuboctahedra, edges with eight equivalent NaNa4Pt4 tetrahedra, faces with four equivalent PtNa12 cuboctahedra, and faces with six equivalent NaNa8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pu by Materials Project

Na3Pu 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 distorted body-centered cubic geometry to four equivalent Na and four equivalent Pu atoms. All Na–Na bond lengths are 3.63 Å. All Na–Pu bond lengths are 3.63 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pu atoms. All Na–Pu bond lengths are 4.19 Å. Pu is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Nb7WO20 by Materials Project

K5Na3Nb7WO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.10 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.88 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.17 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.40 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.25 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.16 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.42 Å. In the sixteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.83 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.10 Å. In the nineteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.19 Å. In the twentieth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.14 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 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 2.34–3.04 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 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 2.45–2.98 Å. In the sixth 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 2.36–2.99 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 2.45–2.72 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 2.45–2.95 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 2.47–2.76 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 2.44–2.97 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 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 2.40–2.99 Å. There are twenty-eight inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.04–2.21 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.04–2.19 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Nb–O bond distances ranging from 2.06–2.14 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 2.05–2.12 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 1.96–2.19 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.16 Å. In the eighth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 2.06–2.15 Å. In the ninth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the tenth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Nb–O bond distances ranging from 2.02–2.20 Å. In the eleventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.97–2.24 Å. In the twelfth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Nb–O bond distances ranging from 2.03–2.22 Å. In the thirteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.02 Å. In the fourteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the fifteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Nb–O bond distances ranging from 1.92–2.03 Å. In the sixteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.04 Å. In the seventeenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Nb–O bond distances ranging from 1.91–1.98 Å. In the eighteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the nineteenth Nb+4.29+ site, Nb+4.29+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.00 Å. In the twentieth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the twenty-first Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Nb–O bond distances ranging from 1.95–2.00 Å. In the twenty-second Nb+4.29+ site, N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni by Materials Project

Na3Ni 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 distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ni atoms. All Na–Na bond lengths are 3.15 Å. All Na–Ni bond lengths are 3.64 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ni4 tetrahedra. All Na–Ni bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Hg by Materials Project

(Na)3Na6Hg crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of six sodium molecules and one Na6Hg sheet oriented in the (0, 0, 1) direction. In the Na6Hg sheet, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted single-bond geometry to one Na and one Hg atom. The Na–Na bond length is 3.29 Å. The Na–Hg bond length is 3.39 Å. In the second Na site, Na is bonded in a linear geometry to two equivalent Na atoms. Hg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NpO10 by Materials Project

Na3NpO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent NpO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Na–O bond distances ranging from 2.28–2.67 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 2.32–2.91 Å. Np is bonded to six O atoms to form NpO6 octahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Np–O bond distances ranging from 1.88–2.45 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Np, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na and one Np atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Np atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a see-saw-like geometry to two Na and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U2O10F7 by Materials Project

Na3U2O6F7(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na3U2O6F7 framework. In the Na3U2O6F7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent O and three F atoms. There are one shorter (2.48 Å) and one longer (2.72 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.14–2.21 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.18 Å) and two longer (2.34 Å) Na–F bond lengths. U is bonded to two O and five F atoms to form a mixture of distorted edge and corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.81 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.27–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. There are four inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent U atoms. In the second F site, F is bonded in a trigonal planar geometry to two Na and one U atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one U atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one Na and two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta2Nb6O20 by Materials Project

K5Na3Ta2Nb6O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.02 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.12 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.04 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.97 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.05 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.05 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.96 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.12 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.98 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.98 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.21 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.91 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 2.37–3.02 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.08 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 2.41–2.92 Å. In the sixth 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 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 2.46–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.06 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 2.48–2.72 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 2.45–2.95 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 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 2.43–2.98 Å. There are eight inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ta–O bond distances ranging from 1.95–2.27 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.99–2.10 Å. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the fourth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ta–O bond distances ranging from 2.00–2.10 Å. In the fifth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.96–2.10 Å. In the sixth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. In the seventh Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.21 Å. In the eighth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ta–O bond distances ranging from 1.99–2.12 Å. There are twenty-four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Nb–O bond distances ranging from 2.00–2.14 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 2.04–2.22 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 2.03–2.12 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.21 Å. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.97–2.19 Å. In the seventh Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. In the eighth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the ninth Nb4+ site, Nb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the tenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. In the eleventh Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra and a cornercorner with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the twelfth Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the thirteenth Nb4+ site, Nb4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the fourteenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO4 by Materials Project

NaPO4 crystallizes in the orthorhombic Cmce 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 four PO4 tetrahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to two Na atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta3Nb5O20 by Materials Project

K5Na3Ta3Nb5O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.03 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. In the twelfth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. In the seventeenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.13 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.99 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the twentieth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.27 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 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 2.37–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–3.09 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 2.40–2.91 Å. In the sixth 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 2.38–2.96 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 2.45–2.68 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 2.48–2.88 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 2.48–2.73 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 2.42–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 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 2.45–2.98 Å. There are twelve inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.27 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.92–2.27 Å. In the fourth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. In the fifth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the sixth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the seventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the eighth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the ninth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. In the tenth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the eleventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the twelfth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. There are twenty inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.03–2.20 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. In the fourth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the sixth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the seventh Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the eighth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the ninth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the tenth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the eleventh Nb+3.80+ site, Nb+3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Rh by Materials Project

Na3Rh 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 12-coordinate geometry to four equivalent Na and four equivalent Rh atoms. All Na–Na bond lengths are 3.14 Å. All Na–Rh bond lengths are 3.14 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Rh atoms to form distorted NaNa8Rh4 cuboctahedra that share corners with four equivalent NaNa8Rh4 cuboctahedra, corners with eight equivalent RhNa12 cuboctahedra, edges with eight equivalent NaNa8Rh4 cuboctahedra, faces with four equivalent NaNa8Rh4 cuboctahedra, and faces with six equivalent RhNa12 cuboctahedra. All Na–Rh bond lengths are 3.24 Å. Rh is bonded to twelve Na atoms to form RhNa12 cuboctahedra that share corners with four equivalent RhNa12 cuboctahedra, corners with eight equivalent NaNa8Rh4 cuboctahedra, edges with eight equivalent RhNa12 cuboctahedra, faces with four equivalent RhNa12 cuboctahedra, and faces with six equivalent NaNa8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sm by Materials Project

Na3Sm 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 Sm atoms to form NaNa8Sm4 cuboctahedra that share corners with twelve equivalent NaNa8Sm4 cuboctahedra, edges with eight equivalent NaNa8Sm4 cuboctahedra, edges with eight equivalent SmNa12 cuboctahedra, faces with four equivalent SmNa12 cuboctahedra, and faces with ten equivalent NaNa8Sm4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.73 Å) Na–Na bond lengths. All Na–Sm bond lengths are 3.73 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Sm atoms. All Na–Sm bond lengths are 3.52 Å. Sm is bonded to twelve Na atoms to form SmNa12 cuboctahedra that share corners with four equivalent SmNa12 cuboctahedra, edges with eight equivalent SmNa12 cuboctahedra, edges with sixteen equivalent NaNa8Sm4 cuboctahedra, faces with four equivalent SmNa12 cuboctahedra, and faces with eight equivalent NaNa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ag by Materials Project

Na3Ag 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 Ag atoms. All Na–Na bond lengths are 3.31 Å. All Na–Ag bond lengths are 3.31 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Ag atoms to form NaNa8Ag4 cuboctahedra that share corners with four equivalent NaNa8Ag4 cuboctahedra, corners with eight equivalent AgNa12 cuboctahedra, edges with eight equivalent NaNa8Ag4 cuboctahedra, faces with four equivalent NaNa8Ag4 cuboctahedra, and faces with six equivalent AgNa12 cuboctahedra. All Na–Ag bond lengths are 3.53 Å. Ag is bonded to twelve Na atoms to form AgNa12 cuboctahedra that share corners with four equivalent AgNa12 cuboctahedra, corners with eight equivalent NaNa8Ag4 cuboctahedra, edges with eight equivalent AgNa12 cuboctahedra, faces with four equivalent AgNa12 cuboctahedra, and faces with six equivalent NaNa8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗