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DOE OSTI2020

Materials Data on K4Ba2Na4Ti8MnSi16(W4O29)2 by Materials Project

K4Na4Ba2Ti8MnSi16(W4O29)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. Na is bonded in a 3-coordinate geometry to one W and four O atoms. The Na–W bond length is 3.01 Å. There are a spread of Na–O bond distances ranging from 2.27–2.72 Å. Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.98 Å) Ba–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.29 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three O atoms. There are a spread of W–O bond distances ranging from 2.06–2.22 Å. In the second W site, W is bonded in a 4-coordinate geometry to one Na and three O atoms. There are a spread of W–O bond distances ranging from 2.32–2.51 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (2.09 Å) and four longer (2.24 Å) Mn–O bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent W and one Mn atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti, one W, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Ti and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CeO3 by Materials Project

Na2CeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three NaO6 octahedra, corners with three CeO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four CeO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five CeO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with four CeO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five CeO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.44–2.63 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four CeO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with four CeO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ce–O bond distances ranging from 2.12–2.38 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.26 Å) and four longer (2.28 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are two shorter (2.25 Å) and four longer (2.29 Å) Ce–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ce4+ atom to form a mixture of corner and edge-sharing ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form ONa4Ce2 octahedra that share corners with six ONa4Ce2 octahedra and edges with twelve ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the third O2- site, O2- is bonded to three Na1+ and three Ce4+ atoms to form ONa3Ce3 octahedra that share corners with six ONa4Ce2 octahedra and edges with twelve ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of corner and edge-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with six ONa5Ce octahedra and edges with twelve ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form ONa4Ce2 octahedra that share corners with six ONa4Ce2 octahedra and edges with twelve ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of corner and edge-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the ninth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa11O18 by Materials Project

NaGa11O18 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.95 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.94–2.15 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with eight GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the seventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with eight GaO4 tetrahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ga–O bond distances ranging from 2.03–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Na and three Ga atoms to form corner-sharing ONaGa3 trigonal pyramids. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with two ONaGa3 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Ga atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ga atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and three Ga atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Pt(OCl)6 sheet oriented in the (-1, 1, 1) direction. 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 2.30–2.99 Å. The Na–Cl bond length is 2.91 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.41 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsH16(SO2)4 by Materials Project

Na3AsH16(SO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3AsH16(SO2)4 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to two equivalent S2- and four O2- atoms. Both Na–S bond lengths are 3.12 Å. There are two shorter (2.35 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to two equivalent S2- and four O2- atoms to form distorted NaS2O4 octahedra that share corners with two equivalent AsS4 tetrahedra and edges with two equivalent NaO6 octahedra. Both Na–S bond lengths are 2.88 Å. There are two shorter (2.37 Å) and two longer (2.42 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 3.11 Å. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share a cornercorner with one NaS2O4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of As–S bond distances ranging from 2.17–2.21 Å. There are sixteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Na1+ and one As5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Na1+ and one As5+ atom. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. 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 one Na1+ and two H1+ atoms. In the eighth 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 K3NaP2O11 by Materials Project

K3NaP2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to five O atoms to form distorted KO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with two equivalent NaO5 square pyramids, corners with two PO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.27–2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to three K atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a T-shaped geometry to two equivalent K and one Na atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi3O8 by Materials Project

NaNi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NiO6 octahedra, edges with six equivalent NaO12 cuboctahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Na–O bond distances ranging from 2.77–2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, edges with six equivalent NiO6 octahedra, and a faceface with one NaO12 cuboctahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, and edges with six NiO6 octahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NbS4 by Materials Project

Na3NbS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.92–3.25 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.51 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, corners with four NbS4 tetrahedra, edges with two NaS6 octahedra, an edgeedge with one NbS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four NbS4 tetrahedra, edges with four NaS6 octahedra, an edgeedge with one NbS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Na–S bond distances ranging from 2.82–3.25 Å. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, corners with four NbS4 tetrahedra, edges with four NaS6 octahedra, and an edgeedge with one NbS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Na–S bond distances ranging from 2.87–3.01 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NbS4 tetrahedra, edges with six NaS6 octahedra, and edges with two equivalent NbS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.91–3.29 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NbS4 tetrahedra, edges with six NaS6 octahedra, and edges with two equivalent NbS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with seven NaS6 octahedra and edges with two NaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with seven NaS6 octahedra and edges with three NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–77°. There are two shorter (2.29 Å) and two longer (2.30 Å) Nb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SNa4Nb trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded to four Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SNa4Nb square pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Nb5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Nb5+ atom. In the eighth S2- site, S2- is bonded to four Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SNa4Nb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn3P3O16 by Materials Project

Na3Zn3P3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six 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 distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.83 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2P3O19 by Materials Project

NaZn2P3O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.66 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are nineteen 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 bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh 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 twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.30 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na and seven Tl atoms. There are three shorter (3.46 Å) and one longer (3.55 Å) Na–Na bond lengths. There are one shorter (3.39 Å) and six longer (3.54 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.06 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to three equivalent Na and eight Tl atoms. There are two shorter (3.45 Å) and one longer (3.70 Å) Na–Na bond lengths. There are a spread of Na–Tl bond distances ranging from 3.19–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to eight equivalent Na and four Tl atoms to form a mixture of face, edge, and corner-sharing TlNa8Tl4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

NaBeSi3O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three 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 BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb2W2O13 by Materials Project

Na2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form NaO7 hexagonal pyramids that share a cornercorner with one NaO7 hexagonal pyramid, an edgeedge with one NaO7 hexagonal pyramid, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.71 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6W by Materials Project

NaMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent W atoms to form NaMg10W2 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaMg10W2 cuboctahedra, edges with two equivalent MgNa2Mg10 cuboctahedra, edges with four equivalent WNa2Mg10 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with two equivalent WNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 2.97–3.27 Å. Both Na–W bond lengths are 3.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.40 Å. Both Mg–W bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10W2 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with six equivalent WNa2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, four Mg, and two equivalent W atoms. There are one shorter (2.99 Å) and one longer (3.25 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.14 Å. W is bonded to two equivalent Na and ten Mg atoms to form WNa2Mg10 cuboctahedra that share corners with six equivalent WNa2Mg10 cuboctahedra, edges with four equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent WNa2Mg10 cuboctahedra, and faces with six equivalent MgNa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ga3Ge3O16 by Materials Project

Na3Ga3Ge3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one Ge atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Ga, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCoSeO6F by Materials Project

NaCoSeO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. The Na–F bond length is 2.33 Å. Co is bonded to four O and two equivalent F atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with two equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.65 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.00 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Se–O bond distances ranging from 1.63–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Co, and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Co atom. F is bonded in a distorted trigonal planar geometry to one Na and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg(SO6)2 by Materials Project

Na2Mg(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (2.05 Å) and four longer (2.08 Å) Mg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mg atom.

36 MATERIALS SCIENCE↗