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DOE OSTI2020

Materials Data on Ba14Na7CaN6 by Materials Project

Na7Ba14CaN6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. The Na–Na bond length is 3.61 Å. There are three shorter (4.03 Å) and three longer (4.19 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na and eight Ba atoms. Both Na–Na bond lengths are 3.77 Å. There are a spread of Na–Ba bond distances ranging from 4.17–4.52 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to five Na and three equivalent Ba atoms. The Na–Na bond length is 3.58 Å. All Na–Ba bond lengths are 4.32 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.57 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VH11IO13 by Materials Project

Na3VH11O11IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Na3VH11O11I sheet oriented in the (0, 1, 0) direction. In the Na3VH11O11I sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.82 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to four H and three O atoms. There are a spread of Na–H bond distances ranging from 2.14–2.39 Å. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. V is bonded in a 3-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.46 Å. There are eleven 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 1.00 Å. In the second H site, H is bonded in a water-like geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one H atom. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a 3-coordinate geometry to two equivalent Na and one H atom. The H–H bond length is 0.77 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.99 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V, one H, and one I atom. The O–I bond length is 2.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the eighth O site, O is bonded in a water-like geometry to one V and two H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.06 Å. I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te2H28RuO30 by Materials Project

Na6RuH28Te2O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.37–2.58 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 2.34–2.89 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Ru is bonded to six O atoms to form RuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.76–2.05 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six O atoms to form TeO6 octahedra that share an edgeedge with one RuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the second O site, O is bonded in a water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ru atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ru, one H, and one Te atom. In the seventh O site, O is bonded to one Ru, two H, and one Te atom to form distorted corner-sharing OTeH2Ru tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two H and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three H and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca5TiSi4(O8F)2 by Materials Project

Na2Ca5TiSi4(O8F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. There are one shorter (2.25 Å) and one longer (2.29 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.43–2.69 Å. The Na–F bond length is 2.46 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.41 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.35 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. 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 a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–58°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with four FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one OCa3Ti tetrahedra. In the second O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share corners with two OCa3Ti tetrahedra, corners with four FNa2Ca2 tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one OCa3Ti tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Ti, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the eleventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one FNa2Ca2 tetrahedra, corners with two OCa3Ti tetrahedra, and an edgeedge with one ONaCa2Si tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixteenth O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with two FNa2Ca2 tetrahedra, and an edgeedge with one ONaCa2Si trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded to two Na and two Ca atoms to form FNa2Ca2 tetrahedra that share a cornercorner with one FNaCa3 tetrahedra, corners with five OCa3Ti tetrahedra, a cornercorner with one ONaCa2Si trigonal pyramid, and an edgeedge with one FNaCa3 tetrahedra. In the second F site, F is bonded to one Na and three Ca atoms to form FNaCa3 tetrahedra that share a cornercorner with one FNa2Ca2 tetrahedra, corners with five OCa3Ti tetrahedra, and an edgeedge with one FNa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VIO13 by Materials Project

Na3VO13I crystallizes in the triclinic P-1 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 2.28–2.87 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the third 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 2.34–2.74 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.48 Å. There are thirteen inequivalent O sites. In the first 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 second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.31 Å. In the fifth O site, O is bonded in a see-saw-like geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one V atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one V atom. In the eighth O site, O is bonded to two Na, one V, and one I atom to form distorted edge-sharing ONa2VI trigonal pyramids. The O–I bond length is 1.98 Å. In the ninth O site, O is bonded in a trigonal planar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded to one Na, two equivalent V, and one I atom to form distorted edge-sharing ONaV2I trigonal pyramids. The O–I bond length is 1.88 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and an edgeedge with one NaO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3Al12H24(SO7)8 by Materials Project

KNa3Al12H24(SO7)8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.88 Å) and six longer (2.92 Å) K–O bond lengths. There are three inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–2.90 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–2.90 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six AlO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Na–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two SO4 tetrahedra, a faceface with one KO12 cuboctahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with two equivalent NaO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO12 cuboctahedra, corners with two equivalent KO12 cuboctahedra, and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Al, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, two Al, and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Al, and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to 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 single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V(MoO7)3 by Materials Project

Na3V(MoO7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.24–2.54 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 2.46–2.95 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. V is bonded in a tetrahedral geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.74–2.40 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Na, one V, and two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.22 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.33 Å) O–O bond length. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twenty-first 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 Na11B21(ClO18)2 by Materials Project

Na11B21(O18Cl)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.25–2.85 Å. The Na–Cl bond length is 3.04 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.25–3.08 Å. The Na–Cl bond length is 3.08 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.86 Å. The Na–Cl bond length is 2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.82 Å. The Na–Cl bond length is 2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. The Na–Cl bond length is 2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. The Na–Cl bond length is 2.64 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. The Na–Cl bond length is 3.21 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.58 Å. The Na–Cl bond length is 3.17 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. There are one shorter (2.73 Å) and one longer (2.86 Å) Na–Cl bond lengths. In the tenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.31–2.53 Å. The Na–Cl bond length is 2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. The Na–Cl bond length is 2.73 Å. There are twenty-one inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventeenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Na1+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeMo6(H22O23)2 by Materials Project

Na6Mo6Te(H22O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth 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 seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth 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 nineteenth 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 twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-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 twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twenty-second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NbHO2F7 by Materials Project

Na3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 pentagonal bipyramids that share a cornercorner with one NaOF5 octahedra, corners with three equivalent NbO2F5 pentagonal bipyramids, an edgeedge with one NaOF5 octahedra, an edgeedge with one NaOF6 pentagonal bipyramid, and an edgeedge with one NbO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.30–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.62 Å. There are a spread of Na–F bond distances ranging from 2.37–2.76 Å. In the third Na site, Na is bonded to one O and five F atoms to form NaOF5 octahedra that share a cornercorner with one NaOF6 pentagonal bipyramid, corners with four equivalent NbO2F5 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The Na–O bond length is 2.46 Å. There are a spread of Na–F bond distances ranging from 2.30–2.41 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent NaOF5 octahedra, corners with three equivalent NaOF6 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There is one shorter (1.97 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.96–2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.15 Å. In the second H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Na and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the fifth F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the sixth F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventh F site, F is bonded in a distorted tetrahedral geometry to three Na and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SnS by Materials Project

Na2SnS crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.77 Å) and one longer (2.83 Å) Na–S bond lengths. In the second Na site, Na is bonded in a 2-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.76 Å. In the third Na site, Na is bonded in a distorted linear geometry to two equivalent Sn atoms. Both Na–Sn bond lengths are 3.67 Å. In the fourth Na site, Na is bonded in a single-bond geometry to one Sn and one S atom. The Na–Sn bond length is 3.76 Å. The Na–S bond length is 2.75 Å. In the fifth Na site, Na is bonded in a square co-planar geometry to four S atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Na–S bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Na and four S atoms to form distorted edge-sharing SnNaS4 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.70–2.89 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Na and two S atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Sn–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na8CaN6 by Materials Project

Na8Ba14CaN6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to five Na and three equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.70–3.95 Å. All Na–Ba bond lengths are 4.18 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na and six Ba atoms. There are four shorter (4.40 Å) and two longer (4.42 Å) Na–Ba bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. There are three shorter (4.14 Å) and three longer (4.33 Å) Na–Ba bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ba atoms. All Na–Ba bond lengths are 4.09 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.76 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.56 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VO4 by Materials Project

Na2VO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with three NaO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 68–81°. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four NaO6 octahedra, corners with five VO4 tetrahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–80°. There are a spread of Na–O bond distances ranging from 2.28–2.55 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, corners with four equivalent NaO5 square pyramids, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.72 Å) and one longer (1.87 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. There are eight inequivalent O sites. In the first O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Na and one V atom. In the fifth O site, O is bonded to three Na and one V atom to form distorted corner-sharing ONa3V trigonal pyramids. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the eighth O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PCO11 by Materials Project

Na3CPO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. In the third Na site, Na is bonded to five O atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the seventh O site, O is bonded in a water-like 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 distorted trigonal pyramidal geometry to three Na and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2VO4 by Materials Project

Na2VO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two NaO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.58 Å. In the fourth Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.71–1.88 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. 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 V atom. In the second O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V tetrahedra. In the third O site, O is bonded to three Na and one V atom to form a mixture of edge and corner-sharing ONa3V trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the seventh O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the eighth O site, O is bonded in a T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2 by Materials Project

Na2Cs is Hexagonal Laves structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Na atoms. There are a spread of Cs–Cs bond distances ranging from 4.73–4.79 Å. There are a spread of Cs–Na bond distances ranging from 4.55–4.58 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are two shorter (3.88 Å) and four longer (3.89 Å) Na–Na bond lengths. In the second Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.89–3.91 Å. In the third Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are one shorter (3.88 Å) and one longer (3.90 Å) Na–Na bond lengths. In the fourth Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7As11O31 by Materials Project

Na7As11O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with four AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Na–O bond distances ranging from 2.34–2.62 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 2.26–2.70 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 2.35–2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Na–O bond distances ranging from 2.28–2.64 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 2.25–2.68 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 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 2.26–2.70 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 2.28–2.63 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 2.27–2.62 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 2.28–2.70 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the eighteenth 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 2.25–2.69 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the twentieth 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 2.29–2.68 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. There are thirty-three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.80–1.96 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fourth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO5 square pyramids, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.93 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share corners with two NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the seventh As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.86 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.85–1.92 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the twelfth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the thirteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the fourteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fifteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the sixteenth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the seventeenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.94 Å. In the eighteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the nineteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the twentieth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the twenty-first As5+ site, As5+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K23Na8(CdIn4)12 by Materials Project

Na8K23Cd12In48 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four K, one Na, two equivalent Cd, and nine In atoms. There are a spread of K–K bond distances ranging from 3.93–4.18 Å. The K–Na bond length is 3.89 Å. Both K–Cd bond lengths are 3.91 Å. There are a spread of K–In bond distances ranging from 3.66–3.90 Å. In the second K site, K is bonded in a 10-coordinate geometry to four equivalent K and ten In atoms. There are a spread of K–In bond distances ranging from 3.78–4.03 Å. In the third K site, K is bonded in a 12-coordinate geometry to three equivalent K and twelve In atoms. There are three shorter (3.58 Å) and nine longer (3.71 Å) K–In bond lengths. In the fourth K site, K is bonded in a 2-coordinate geometry to eight Na atoms. There are two shorter (3.70 Å) and six longer (4.22 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to three K, four equivalent Cd, and six In atoms. All Na–Cd bond lengths are 3.46 Å. There are two shorter (3.63 Å) and four longer (3.66 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to one K, one Na, six equivalent Cd, and six equivalent In atoms. The Na–Na bond length is 3.29 Å. All Na–Cd bond lengths are 3.44 Å. All Na–In bond lengths are 3.64 Å. Cd is bonded in a 12-coordinate geometry to two equivalent K, three Na, and three In atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Cd–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to three K, two equivalent Na, one Cd, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.21 Å. In the second In site, In is bonded in a distorted q6 geometry to four K, one Na, and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.21 Å. In the third In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. There are one shorter (3.07 Å) and one longer (3.16 Å) In–In bond lengths. In the fourth In site, In is bonded to eight K and four In atoms to form a mixture of edge and face-sharing InK8In4 cuboctahedra. Both In–In bond lengths are 3.19 Å. In the fifth In site, In is bonded in a distorted q6 geometry to four K, two equivalent Na, four equivalent Cd, and two equivalent In atoms. Both In–In bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗