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DOE OSTI2020

Materials Data on Na(La2Se3)4 by Materials Project

Na(La2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.32 Å) Na–Se bond lengths. There are three inequivalent La+2.88+ sites. In the first La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. In the second La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.23 Å. In the third La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La+2.88+ atoms. In the second Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. In the third Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.

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Materials Data on Na(OsO3)2 by Materials Project

Na(OsO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Na–O bond lengths are 3.14 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Os+5.50+ atoms.

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Materials Data on Na(CO)3 by Materials Project

Na(CO)3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C+1.67+ atom.

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Materials Data on Na(NO)2 by Materials Project

Na2NO3N2NO crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one nitrogen molecule; one nitroxyl molecule; and one Na2NO3 sheet oriented in the (0, 0, 1) direction. In the Na2NO3 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO4 trigonal pyramids and edges with six equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent NaO6 octahedra and corners with six equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 74–84°. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. N+1.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the third O2- site, O2- is bonded to three equivalent Na1+ and one N+1.50+ atom to form distorted corner-sharing ONa3N trigonal pyramids.

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Materials Data on Na(VS2)2 by Materials Project

Na(VS2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.93 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms.

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Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.

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Materials Data on Na(WO3)2 by Materials Project

Na(WO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.82 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms.

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Materials Data on Na(SnO2)2 by Materials Project

Na(SnO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.35 Å. Sn+3.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.20 Å. O2- is bonded to one Na1+ and three equivalent Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaSn3 tetrahedra.

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Materials Data on Na(Cu3O4)2 by Materials Project

Na(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded to one Na1+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONaCu3 tetrahedra.

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Materials Data on Na(BiO2)2 by Materials Project

Na(BiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.08 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms.

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Materials Data on Na(SrAs)4 by Materials Project

Na(SrAs)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five As+2.25- atoms to form NaAs5 square pyramids that share corners with six equivalent SrAs7 pentagonal bipyramids, corners with two equivalent NaAs5 square pyramids, and faces with four equivalent SrAs7 pentagonal bipyramids. There are a spread of Na–As bond distances ranging from 2.99–3.41 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.25- atoms. There are a spread of Sr–As bond distances ranging from 3.07–3.29 Å. In the second Sr2+ site, Sr2+ is bonded to seven As+2.25- atoms to form distorted SrAs7 pentagonal bipyramids that share corners with six equivalent SrAs7 pentagonal bipyramids, corners with three equivalent NaAs5 square pyramids, edges with two equivalent SrAs7 pentagonal bipyramids, faces with three equivalent SrAs7 pentagonal bipyramids, and faces with two equivalent NaAs5 square pyramids. There are a spread of Sr–As bond distances ranging from 3.18–3.47 Å. There are three inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded in a 9-coordinate geometry to two equivalent Na1+, six Sr2+, and one As+2.25- atom. The As–As bond length is 2.54 Å. In the second As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to one Na1+, six Sr2+, and one As+2.25- atom. In the third As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to one Na1+ and seven Sr2+ atoms.

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Materials Data on Na(Nb3S4)2 by Materials Project

Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

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Materials Data on Na(VSe2)2 by Materials Project

Na(VSe2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.59 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.47–2.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form distorted SeNa2V3 square pyramids that share corners with five equivalent SeNa2V3 trigonal bipyramids, corners with four SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and edges with four SeNaV3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted SeNaV3 trigonal pyramids that share corners with two equivalent SeNa2V3 square pyramids, corners with two equivalent SeNa2V3 trigonal bipyramids, corners with six SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and an edgeedge with one SeNaV3 trigonal pyramid. In the third Se2- site, Se2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form distorted SeNa2V3 trigonal bipyramids that share corners with five equivalent SeNa2V3 square pyramids, corners with four SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and edges with four SeNaV3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted SeNaV3 trigonal pyramids that share corners with two equivalent SeNa2V3 square pyramids, corners with two equivalent SeNa2V3 trigonal bipyramids, corners with six SeNaV3 trigonal pyramids, edges with two equivalent SeNa2V3 square pyramids, edges with two equivalent SeNa2V3 trigonal bipyramids, and an edgeedge with one SeNaV3 trigonal pyramid.

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Materials Data on Na(AuO2)2 by Materials Project

Na(AuO2)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.60 Å. Au+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.02 Å. O2- is bonded in a see-saw-like geometry to two equivalent Na1+ and two equivalent Au+3.50+ atoms.

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Materials Data on Na(RuO2)4 by Materials Project

Na(RuO2)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.82 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms.

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Materials Data on Na(WO3)3 by Materials Project

Na(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are six shorter (2.74 Å) and six longer (2.75 Å) Na–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.67+ atoms.

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Materials Data on Na(Nb3Se4)2 by Materials Project

Na(Nb3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.

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Materials Data on Na(V3S4)2 by Materials Project

Na(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.03 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

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