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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 7-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 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 three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in a distorted bent 150 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 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be3Si3O8 by Materials Project

Na2Be3Si3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Be and two O atoms. The Na–Be bond length is 3.09 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to one Be and three O atoms. The Na–Be bond length is 2.83 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are three inequivalent Be sites. In the first Be site, Be is bonded in an L-shaped geometry to two equivalent Be and two O atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Be–Be bond lengths. Both Be–O bond lengths are 1.65 Å. In the second Be site, Be is bonded in a 5-coordinate geometry to two Na and three Be atoms. The Be–Be bond length is 1.91 Å. In the third Be site, Be is bonded to four O atoms to form distorted BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.74 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Be and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Be, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na6Al6Ge7O30 by Materials Project

Cs2Na6Al6Ge7O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.64 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with three AlO4 tetrahedra, corners with three GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one GeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three AlO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four AlO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four AlO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with six equivalent NaO5 trigonal bipyramids and edges with three equivalent NaO5 square pyramids. There is three shorter (1.86 Å) and three longer (1.88 Å) Ge–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Ge atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Ge atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Al, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SiO9 by Materials Project

Na2SiO9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Na2SiO9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.23–3.04 Å. In the second Na site, Na is bonded in a trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.59–1.86 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Na and two O atoms. The O–O bond length is 1.95 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Sr6Al6(OF16)2 by Materials Project

Na2BaSr6Al6(OF16)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to two O and four F atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are one shorter (2.32 Å) and one longer (2.33 Å) Na–O bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Na–F bond lengths. In the second Na site, Na is bonded to two O and four F atoms to form distorted NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. Both Na–O bond lengths are 2.27 Å. There are two shorter (2.46 Å) and two longer (2.47 Å) Na–F bond lengths. Ba is bonded in a 12-coordinate geometry to nine F atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–F bond distances ranging from 2.52–2.99 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to one O and eight F atoms. The Sr–O bond length is 2.47 Å. There are a spread of Sr–F bond distances ranging from 2.50–2.99 Å. In the third Sr site, Sr is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Sr–F bond distances ranging from 2.53–2.98 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.94 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.81 Å) and five longer (1.83 Å) Al–F bond length. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. In the third Al site, Al is bonded to six F atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and corners with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. In the fourth Al site, Al is bonded to six F atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and corners with two NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Na and two equivalent Sr atoms to form ONa2Sr2 tetrahedra that share corners with two equivalent ONa2Sr2 tetrahedra and edges with two equivalent FNaSr2Al tetrahedra. In the second O site, O is bonded to two Na and two equivalent Sr atoms to form ONa2Sr2 tetrahedra that share corners with two equivalent ONa2Sr2 tetrahedra and corners with two equivalent FNaSr2Al tetrahedra. There are eighteen inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the second F site, F is bonded in a 1-coordinate geometry to one Ba, two Sr, and one Al atom. In the third F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a distorted linear geometry to one Sr and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Al atoms. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Al atoms. In the seventh F site, F is bonded in a 1-coordinate geometry to one Na, one Sr, and one Al atom. In the eighth F site, F is bonded in a 3-coordinate geometry to one Na, one Sr, and one Al atom. In the ninth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Ba, two equivalent Sr, and one Al atom. In the eleventh F site, F is bonded in a 4-coordinate geometry to one Na, one Ba, one Sr, and one Al atom. In the twelfth F site, F is bonded to one Na, two Sr, and one Al atom to form distorted FNaSr2Al tetrahedra that share a cornercorner with one ONa2Sr2 tetrahedra, an edgeedge with one ONa2Sr2 tetrahedra, and an edgeedge with one FNaSr2Al tetrahedra. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Ba, one Sr, and one Al atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to two Sr and one Al atom. In the fifteenth F site, F is bonded in a 2-coordinate geometry to two Sr and one Al atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to two Sr and one Al atom. In the seventeenth F site, F is bonded in a 1-coordinate geometry to three Sr and one Al atom. In the eighteenth F site, F is bonded in a 1-coordinate geometry to one Ba, two Sr, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4V20(CuO4)15 by Materials Project

Na4V20(CuO4)15 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.63 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.63 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.95 Å) and three longer (1.98 Å) V–O bond length. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.92 Å) and three longer (1.93 Å) V–O bond length. In the third V site, V is bonded to six equivalent O atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All V–O bond lengths are 1.93 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of V–O bond distances ranging from 1.93–1.98 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.95 Å) and four longer (1.96 Å) V–O bond length. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one Cu atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two V and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO4 by Materials Project

NaSO4 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 distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–70°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent Na atoms. Both Xe–Na bond lengths are 3.30 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to one Xe and six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing NaO7 hexagonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.79 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O 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 1.30 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SO14 by Materials Project

Na2SO14 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na2SO14 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) O–O bond length. In the third 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 fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to two Na and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2O9 by Materials Project

Na2O9 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 8-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two O atoms. There is one shorter (1.28 Å) and one longer (1.99 Å) O–O bond length. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na and two O atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2 by Materials Project

Na2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.66 Å. All Na–Ba bond lengths are 4.28 Å. In the second Na site, Na is bonded to six Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.71 Å) Na–Na bond lengths. There are two shorter (4.24 Å) and four longer (4.29 Å) Na–Ba bond lengths. Ba is bonded in a 12-coordinate geometry to twelve Na and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiTa by Materials Project

Na2LiTa crystallizes in the cubic F-43m 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 Ta atoms to form distorted edge-sharing NaNa4Ta4 tetrahedra. All Na–Na bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.10 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to four equivalent Na, four equivalent Li, and six equivalent Ta atoms. All Na–Li bond lengths are 3.10 Å. All Na–Ta bond lengths are 3.58 Å. Li is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Ta atoms. All Li–Ta bond lengths are 3.10 Å. Ta is bonded in a distorted body-centered cubic geometry to ten Na and four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ca3Ta7Ti3O30 by Materials Project

Na7Ca3Ti3Ta7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 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 2.42–2.86 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 2.39–2.81 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 2.42–2.86 Å. In the thirteenth 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 2.42–2.86 Å. In the fourteenth 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 2.41–2.86 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are fourteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na15Tl18H by Materials Project

K6Na15Tl18H crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.06 Å. There are a spread of K–Na bond distances ranging from 3.89–4.12 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Tl atoms to form corner-sharing NaTl12 cuboctahedra. All Na–Tl bond lengths are 3.25 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Na–Tl bond lengths. In the third Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent NaTl12 cuboctahedra, corners with two equivalent HTl6 octahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two shorter (3.27 Å) and two longer (3.53 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Na and one H atom. The Tl–H bond length is 2.45 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, four Na, and five equivalent Tl atoms. There are one shorter (3.39 Å) and four longer (3.42 Å) Tl–Tl bond lengths. H is bonded to six equivalent Tl atoms to form HTl6 octahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br 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 two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a water-like geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe2P(CO4)4 by Materials Project

Na3Fe2P(CO4)4 crystallizes in the orthorhombic Fdd2 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 planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.51 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeO4 by Materials Project

Na3FeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.75 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 2.32–2.81 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to five Na and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to four Na and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Li3V10O30 by Materials Project

Na7Li3V10O30 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.37–2.64 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 2.36–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 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 2.38–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the thirteenth 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 2.39–2.59 Å. In the fourteenth 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 2.38–2.59 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.33 Å. There are twenty inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fifteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventeenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eighteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the nineteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the twentieth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2-

36 MATERIALS SCIENCE↗