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DOE OSTI2020

Materials Data on Na4Sn2Ge5O17 by Materials Project

Na4Sn2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.55 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 2.40–2.87 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted edge-sharing ONa2SnGe trigonal pyramids. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mo(H2O3)4 by Materials Project

Na2Mo(H2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MoO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. Mo is bonded to eight O atoms to form distorted MoO8 hexagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. There are eight 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 0.99 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 0.99 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 0.99 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 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mo, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Mo, and one O atom. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth 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 Na6Zn3P4O19 by Materials Project

Na6Zn3P4O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–79°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–82°. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with six NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a linear geometry to two Na atoms. In the third O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three equivalent Na and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Zn, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2RhS2O11 by Materials Project

Na2RhS2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one RhO5 square pyramid and corners with three SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.82 Å. Rh is bonded to five O atoms to form RhO5 square pyramids that share corners with four SO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Rh–O bond distances ranging from 1.86–2.08 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RhO5 square pyramids and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RhO5 square pyramids and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rh and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Rh, and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rh and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Rh atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Rh, and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Excellent cycling stability of sodium anode enabled by a stable solid electrolyte interphase formed in ether-based electrolytes

Sodium (Na)-ion batteries have been considered as one of the most promising power sources beyond Li-ion batteries. Although Na metal anode exhibits a high theoretical capacity of 1165 mAh g-1, its application on Na batteries is largely hindered by dendrite growth and low Coulombic efficiency. Herein, we demonstrate that an electrolyte consists of 1 M sodium tetrafluoroborate in Tetraglyme can enable excellent cycling efficiency (99.9 %) of Na metal anode for more than 1000 cycles. This high reversibility of Na anode can be attributed to a stable solid electrolyte interphase formed on Na surface as revealed by cryogenic transmission electron microscopy and X-ray photoelectron spectroscopy. These electrolytes also enabled excellent cycling stability of Na||hard carbon cells and Na||Na2/3Co1/3Mn2/3O2 cells at high rate with very high coulombic efficiencies.

sodium metal, TEGDME, solid electrolyte interphase↗
DOE OSTI2020

Materials Data on CsNaGe2 by Materials Project

CsNaGe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to two Na and six Ge atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.78–4.06 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two Na and seven Ge atoms. There are one shorter (3.67 Å) and one longer (3.76 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.77–4.14 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to two Cs and six Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.98–3.37 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two Cs and seven Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.13–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Cs, three Na, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Cs, three Na, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Cs, three Na, and three Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to three Cs, four Na, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9ZrP4ClO16 by Materials Project

Na9ZrP4O16Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. The Na–Cl bond length is 3.14 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.37 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 2.45–2.97 Å. The Na–Cl bond length is 2.85 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. The Na–Cl bond length is 3.02 Å. In the sixth 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 2.36–2.98 Å. The Na–Cl bond length is 2.80 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.45 Å. The Na–Cl bond length is 2.92 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. The Na–Cl bond length is 2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.08 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one NaO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Zr4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li5Sn4 by Materials Project

Na2Li5Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 11-coordinate geometry to five Li and six Sn atoms. There are a spread of Na–Li bond distances ranging from 3.01–3.12 Å. There are three shorter (3.34 Å) and three longer (3.56 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a distorted q6 geometry to three equivalent Li and six Sn atoms. All Na–Li bond lengths are 2.88 Å. There are three shorter (3.18 Å) and three longer (3.23 Å) Na–Sn bond lengths. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.76 Å. All Li–Sn bond lengths are 3.05 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Sn atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.92 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Na, one Li, and six Sn atoms. There are three shorter (3.15 Å) and three longer (3.25 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. There are one shorter (2.94 Å) and three longer (3.00 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded to four Li atoms to form distorted corner-sharing SnLi4 tetrahedra. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Na and six Li atoms. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Li, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17In12Ga29 by Materials Project

Na17(In3Ga7)4Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight gallium molecules and one Na17(In3Ga7)4 framework. In the Na17(In3Ga7)4 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to four equivalent In and six Ga atoms. There are two shorter (3.36 Å) and two longer (3.42 Å) Na–In bond lengths. There are a spread of Na–Ga bond distances ranging from 3.34–3.41 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Na–In bond lengths are 3.44 Å. There are three shorter (3.20 Å) and six longer (3.27 Å) Na–Ga bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. All Na–Ga bond lengths are 3.18 Å. In is bonded in a 11-coordinate geometry to five Na, three equivalent In, and three Ga atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) In–In bond lengths. There are one shorter (2.90 Å) and two longer (3.33 Å) In–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to five Na, one In, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.79 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent In and one Ga atom. The Ga–Ga bond length is 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na14CaN6 by Materials Project

Na14Ba14CaN6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Na bond lengths are 3.65 Å. All Na–Ba bond lengths are 4.09 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.99 Å. There are three shorter (4.28 Å) and three longer (4.39 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.59 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SmBr6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiSn by Materials Project

Na2NiSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Na bond lengths are 2.82 Å. All Na–Ni bond lengths are 3.34 Å. All Na–Sn bond lengths are 3.16 Å. In the second Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Ni bond lengths are 3.16 Å. All Na–Sn bond lengths are 3.34 Å. Ni is bonded to eight Na and four equivalent Sn atoms to form NiNa8Sn4 cuboctahedra that share corners with twelve equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, faces with six equivalent NiNa8Sn4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Na and four equivalent Ni atoms to form SnNa8Ni4 cuboctahedra that share corners with twelve equivalent SnNa8Ni4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with six equivalent SnNa8Ni4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnPO12 by Materials Project

Na2ZnPO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Zn atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U2H28S10N9O44 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si6ClO20 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Sn2 by Materials Project

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

36 MATERIALS SCIENCE↗