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DOE OSTI2020

Materials Data on NaSi2O7 by Materials Project

NaSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 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 2.31–3.00 Å. In the third Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.16–2.54 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is three shorter (1.60 Å) and one longer (1.76 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are fourteen 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 bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Si, and one O atom. The O–O bond length is 1.35 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a water-like geometry to two Na atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePO11 by Materials Project

Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr(SiO3)6 by Materials Project

Na3Zr(SiO3)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. In the second 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 2.36–2.77 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 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 a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(SO6)3 by Materials Project

Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three 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 51°. 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 a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one 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 S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(PO4)2 by Materials Project

Na3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three PO4 tetrahedra, edges with five NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Na–O bond distances ranging from 2.34–2.65 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 corners with six NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na 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 T-shaped geometry to three Na atoms. In the sixth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2O11 by Materials Project

Na2Ti2Si2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Na–O bond distances ranging from 2.46–2.80 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 2.31–2.77 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.23 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 a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 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 TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fifth 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 sixth O site, O is bonded in a 4-coordinate geometry to two Na and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li18Ge17 by Materials Project

Na2Li18Ge17 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.90–3.19 Å. In the second Na site, Na is bonded in a distorted single-bond geometry to four Ge atoms. There are one shorter (3.01 Å) and three longer (3.37 Å) Na–Ge bond lengths. In the third Na site, Na is bonded in a 1-coordinate geometry to four Ge atoms. There are one shorter (3.04 Å) and three longer (3.35 Å) Na–Ge bond lengths. There are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Li bond distances ranging from 2.97–3.04 Å. There are a spread of Li–Ge bond distances ranging from 2.98–3.10 Å. In the second Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.95–3.05 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.87–3.07 Å. In the fourth Li site, Li is bonded in a 8-coordinate geometry to one Li and eight Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.88–3.02 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.79–2.86 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.55–2.69 Å. In the seventh Li site, Li is bonded to four Ge atoms to form distorted corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.74–2.92 Å. In the eighth Li site, Li is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.78–3.12 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.60–2.88 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.80–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.57–2.74 Å. In the twelfth Li site, Li is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.89–2.98 Å. In the thirteenth Li site, Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.60–2.95 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to one Na and nine Li atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Na, six Li, and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to one Na, six Li, and three equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 11-coordinate geometry to one Na, seven Li, and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to one Na, six Li, and three equivalent Ge atoms. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to seven Li and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.70 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 10-coordinate geometry to one Na, six Li, and three Ge atoms. The Ge–Ge bond length is 2.53 Å. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to one Na, five Li, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the eleventh Ge site, Ge is bonded in a 1-coordinate geometry to seven Li and three Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the twelfth Ge site, Ge is bonded in a 10-coordinate geometry to seven Li and three Ge atoms. The Ge–Ge bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Be3Si9(ClO12)2 by Materials Project

Na8Be3Si9(O12Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. The Na–Cl bond length is 2.84 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.84 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. The Na–Cl bond length is 2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. The Na–Cl bond length is 2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. The Na–Cl bond length is 2.71 Å. In the sixth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. The Na–Cl bond length is 2.81 Å. In the seventh Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. The Na–Cl bond length is 2.82 Å. In the eighth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. The Na–Cl bond length is 2.72 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Hg3 by Materials Project

Na8Hg3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are a spread of Na–Hg bond distances ranging from 3.17–3.44 Å. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are one shorter (3.23 Å) and three longer (3.39 Å) Na–Hg bond lengths. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four Hg atoms. There are one shorter (3.25 Å) and three longer (3.34 Å) Na–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight Na atoms. In the third Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sm17Si12(O25F)2 by Materials Project

Na3Sm17Si12(O25F)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.57 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 9-coordinate geometry to six O atoms. There are three shorter (2.48 Å) and three longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.47 Å) and three longer (2.60 Å) Na–O bond lengths. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.73 Å. In the second Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.58 Å. The Sm–F bond length is 2.43 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.82 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.76 Å. In the sixth Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.62 Å. In the seventh Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. The Sm–F bond length is 2.44 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.83 Å. In the ninth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.84 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. 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 three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Sm and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sm, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NaSi2)2 by Materials Project

Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li6Mn5O9 by Materials Project

Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.67 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with seven MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.27 Å. In the second Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the fourth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fifth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three LiO4 tetrahedra, corners with six MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mn–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–76°. In the second O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. In the third O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the fourth O site, O is bonded to three Na, one Li, and two Mn atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one ONa3Mn3 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the seventh O site, O is bonded to three Na and three Mn atoms to form distorted ONa3Mn3 octahedra that share a cornercorner with one ONa3LiMn2 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the ninth O site, O is bonded to six Li and one Mn atom to form distorted OLi6Mn pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi5Mn2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–83°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–81°. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–83°. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Na–O bond distances ranging from 2.27–2.61 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–80°. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.63 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.43 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sb2C4SO16 by Materials Project

Na4C4Sb2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–81°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–83°. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Na–O bond distances ranging from 2.25–2.61 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–85°. There are a spread of Na–O bond distances ranging from 2.24–2.63 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–84°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–85°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.26–2.62 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.45 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.25–2.36 Å. In the fifth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.42 Å. In the sixth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.41 Å. In the eighth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.24–2.43 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8NbO6 by Materials Project

Na8NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.47 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.47 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.47 Å. In the fifteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the sixteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three NaO4 tetrahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three NaO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.93 Å) Nb–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the third O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Nb4+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the eighth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the ninth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the tenth O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the eleventh O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cl by Materials Project

Na2Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Cl atoms. All Na–Na bond lengths are 3.81 Å. All Na–Cl bond lengths are 3.02 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Na–Cl bond lengths are 3.08 Å. In the third Na site, Na is bonded to twelve Na atoms to form a mixture of face and corner-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.56 Å. Cl is bonded in a body-centered cubic geometry to eight Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be4B4O11 by Materials Project

Na2Be4B4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the thirteenth 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 2.37–3.09 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are thirty-two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.67 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Be–O bond length. In the ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the tenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the eleventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twelfth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. In the fifteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the sixteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the seventeenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the eighteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the nineteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the twentieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the twenty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Be–O bond length. In the twenty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twenty-fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. In the twenty-fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the twenty-sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the twenty-seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the twenty-eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the thirtieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the thirty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are thirty-two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4VMo7O20 by Materials Project

K4Na4VMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.52 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.48 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.69–2.52 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.50 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.57–3.17 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.66–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.62–3.07 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.76 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.60–3.13 Å. In the tenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.50 Å) K–O bond lengths. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.91–2.55 Å. In the twelfth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.01–2.52 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.85–2.55 Å. In the fourteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.01–3.25 Å. In the fifteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) K–O bond lengths. In the sixteenth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.86–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.25 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.34 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.47–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.49–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (2.16 Å) Na–O bond length. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.81–2.92 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.89 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.88 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.99 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.69 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.71–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.88 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.90–2.81 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.62 Å. In the third V2+ site, V2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.93 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.31 Å) Mo–O bond lengths. In the third Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.40 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.34 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.07 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.08 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.09 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.44 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.61 Å. In the nineteenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.57 Å. In the twentieth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.49 Å. In the twenty-first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.69 Å. In the twenty-second Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.90–2.68 Å. In the twenty-third Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the twenty-fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the twenty-fifth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the twenty-sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the twenty-seventh Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.13 Å. In the twenty-eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.43 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Mo+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+4.29+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+4.29+ and one O2- atom. The O–O bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geome

36 MATERIALS SCIENCE↗