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DOE OSTI2020

Materials Data on Na3SmBr6 by Materials Project

Na3SmBr6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.98–3.08 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.14 Å. In the sixth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.15 Å. In the seventh Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Na–Br bond distances ranging from 2.97–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.14 Å. In the ninth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three SmBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Br bond distances ranging from 2.96–3.25 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.89–3.33 Å. In the eleventh Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with two equivalent NaBr6 octahedra, corners with six SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Na–Br bond distances ranging from 2.96–3.11 Å. In the twelfth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three SmBr6 octahedra, corners with six NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Na–Br bond distances ranging from 3.00–3.15 Å. In the thirteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share a cornercorner with one NaBr6 octahedra, corners with six SmBr6 octahedra, and edges with three NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Na–Br bond distances ranging from 2.92–3.08 Å. In the fourteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with three SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Na–Br bond distances ranging from 2.95–3.13 Å. In the fifteenth Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with three SmBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Na–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with two equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Sm–Br bond distances ranging from 2.82–2.92 Å. In the second Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the third Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Sm–Br bond distances ranging from 2.86–2.90 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Br1- atoms to form SmBr6 octahedra that share corners with nine NaBr6 octahedra, an edgeedge with one NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sm–Br bond distances ranging from 2.85–2.93 Å. There are thirty inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the sixth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the seventh Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted corner-sharing BrNa3Sm trigonal pyramids. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the ninth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the tenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the eleventh Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the twelfth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the thirteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the fourteenth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the fifteenth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the sixteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the seventeenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share a cornercorner with one BrNa4Sm trigonal bipyramid, corners with four BrNa3Sm trigonal pyramids, and edges with two BrNa3Sm trigonal pyramids. In the eighteenth Br1- site, Br1- is bonded to four Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa4Sm trigonal bipyramids. In the nineteenth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Sm trigonal pyramids. In the twentieth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-second Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share corners with three BrNa3Sm trigonal pyramids, edges with two equivalent BrNa4Sm trigonal bipyramids, and an edgeedge with one BrNa3Sm trigonal pyramid. In the twenty-third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sm3+ atom. In the twenty-fifth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form distorted BrNa3Sm trigonal pyramids that share corners with two equivalent BrNa4Sm trigonal bipyramids, corners with three BrNa3Sm trigonal pyramids, and edges with two BrNa3Sm trigonal pyramids. In the twenty-sixth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-seventh Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-eighth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Sm3+ atom. In the twenty-ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Sm3+ atom. In the thirtieth Br1- site, Br1- is bonded to three Na1+ and one Sm3+ atom to form BrNa3Sm trigonal pyramids that share a cornercorner with one BrNa4Sm trigonal bipyramid, an edgeedge with one BrNa4Sm trigonal bipyramid, and an edgeedge with one BrNa3Sm trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiSn by Materials Project

Na2NiSn crystallizes in the orthorhombic Pmmm 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, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Na bond lengths are 2.82 Å. All Na–Ni bond lengths are 3.34 Å. All Na–Sn bond lengths are 3.16 Å. In the second Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Ni bond lengths are 3.16 Å. All Na–Sn bond lengths are 3.34 Å. Ni is bonded to eight Na and four equivalent Sn atoms to form NiNa8Sn4 cuboctahedra that share corners with twelve equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, faces with six equivalent NiNa8Sn4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Na and four equivalent Ni atoms to form SnNa8Ni4 cuboctahedra that share corners with twelve equivalent SnNa8Ni4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with six equivalent SnNa8Ni4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnPO12 by Materials Project

Na2ZnPO12 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 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Zn atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 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 ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U2H28S10N9O44 by Materials Project

(Na3U2(S5O21)2)2(N2)3(NH4)12(H2O)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three ammonia molecules; six ammonium molecules; two water molecules; and one Na3U2(S5O21)2 ribbon oriented in the (1, 0, 0) direction. In the Na3U2(S5O21)2 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. U is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of U–O bond distances ranging from 1.81–2.80 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twenty-one 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 S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a water-like geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si6ClO20 by Materials Project

Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. The Na–Cl bond length is 2.99 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O and two equivalent Cl atoms. All Na–O bond lengths are 2.32 Å. Both Na–Cl bond lengths are 3.33 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. Cl is bonded to six Na atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

Na2CaZr2Si10O27 crystallizes in the monoclinic Cc 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 O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.98 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Sn2 by Materials Project

Na5Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Na5Sn2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight Na atoms. There are six shorter (3.33 Å) and two longer (3.35 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. All Na–Sn bond lengths are 3.34 Å. In the third Na site, Na is bonded to three equivalent Na and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.39 Å) Na–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to seven Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO4 by Materials Project

NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 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↗