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DOE OSTI2020

Materials Data on Na4Mn2O5 by Materials Project

Na4Mn2O5 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent MnO5 square pyramids, corners with five equivalent NaO5 trigonal bipyramids, edges with three equivalent MnO5 square pyramids, and edges with five equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with eight equivalent NaO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SiO3 by Materials Project

Na2SiO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with five equivalent NaO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with eight equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na2(Si2O5)3 by Materials Project

K4Na2(Si2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.98 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.21 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. 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 three SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Si2O5 by Materials Project

Na2Si2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.96 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu(PO3)4 by Materials Project

Na2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent NaO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaGeO3 by Materials Project

KNaGeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three equivalent Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ThP3O11 by Materials Project

Na3ThP3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.66 Å. Th4+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaNdSi2O7 by Materials Project

NaBaNdSi2O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent NdO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi(P2O7)2 by Materials Project

Na5Bi(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.39–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third 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 2.35–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the fifth 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 2.39–2.94 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeO3 by Materials Project

Na2GeO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent GeO4 tetrahedra, corners with five equivalent NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with eight equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ge4+ atoms to form distorted corner-sharing ONa2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP(HO2)2 by Materials Project

NaH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three equivalent NaO5 square pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3As3(HO5)2 by Materials Project

Na3As3(HO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.65 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 2.25–2.31 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.92 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Cu7O13 by Materials Project

Na5Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. There are seven inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.85 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.85 Å. In the third Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.84 Å. In the fifth Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.85 Å. In the seventh Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Bi(P2O7)2 by Materials Project

Na3Bi(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.08 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.75 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Bi5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AuO3 by Materials Project

Na3AuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, edges with five equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.36 Å) Na–O bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. In the second O2- site, O2- is bonded to five Na1+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing ONa5Au octahedra. The corner-sharing octahedra tilt angles range from 4–25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2O5 by Materials Project

Na2Ge2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with three GeO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Ge–O bond distances ranging from 1.71–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and one Ge4+ atom to form distorted corner-sharing ONa4Ge trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ge2O5 by Materials Project

Na2Ge2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent GeO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ni2O5 by Materials Project

Na4Ni2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.37–3.01 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three NiO4 tetrahedra, edges with two equivalent NiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.40–2.58 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.98 Å. In the fourth 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 2.26–2.50 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.80–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ni3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 42–51°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Ni3+ atom to form a mixture of corner and edge-sharing ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 42–51°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ni3+ atoms.

36 MATERIALS SCIENCE↗