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DOE OSTI2020

Materials Data on NaLaTiO4 by Materials Project

NaLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.68 Å) Na–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbO3 by Materials Project

Na3SbO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.42–2.47 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.99 Å. O2- is bonded to five equivalent Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedral tilt angles are 18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cu3O8 by Materials Project

Na7Cu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.84 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven 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 2.25–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.13–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.46 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.34 Å. In the eighth 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 2.20–2.63 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.11–2.50 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3P2H4O7 by Materials Project

Na3P2H4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P+4.50+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P+4.50+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one P+4.50+ atom to form a mixture of distorted corner and edge-sharing ONa3P tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H+0.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2SO4 by Materials Project

NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to five O atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent H and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te2H4O7 by Materials Project

Na2H4Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.50 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.17 Å. There are seven 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 equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Te4+ atoms to form distorted edge-sharing ONa2Te2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YH6(CO4)3 by Materials Project

Na3YH6(CO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.53 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+, one C4+, and one H1+ atom to form distorted corner-sharing ONa2HC tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSmTiO4 by Materials Project

NaSmTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are one shorter (2.32 Å) and four longer (2.65 Å) Na–O bond lengths. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.69 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Sm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Y(CO4)3 by Materials Project

Na3Y(CO4)3 crystallizes in the orthorhombic Pna2_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 2.38–2.77 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 2.42–2.83 Å. In the third Na site, Na is bonded to five O atoms to form corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one C atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Y, and one O atom. The O–O bond length is 1.35 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Y, and one C atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom. In the ninth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two Na, one Y, and one C atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Y, and one O atom. In the twelfth O site, O is bonded in a water-like geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2(NiO2)2 by Materials Project

KNa2(NiO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are two shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PH12CO11 by Materials Project

Na3CPH12O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3CPH12O11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. In the third Na1+ site, Na1+ is bonded to one H1+ and six O2- atoms to form distorted edge-sharing NaHO6 pentagonal bipyramids. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2H7O9 by Materials Project

NaNb2H7O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.46 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.85–2.29 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CoO3 by Materials Project

Na3CoO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Co3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Co–O bond lengths are 1.79 Å. O2- is bonded to five equivalent Na1+ and one Co3+ atom to form a mixture of distorted corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedral tilt angles are 17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO6 by Materials Project

NaAsO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NaAsO6 sheet oriented in the (1, 0, 0) direction. Na is bonded to five O atoms to form corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one As, and one O atom. The O–O bond length is 1.65 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent As atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗