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Materials Data on Na2GeO9 by Materials Project

Na2GeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.93 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.70–2.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ge, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Ti3Mn2Si8(O17F)2 by Materials Project

Na8Zr3Ti3Mn2Si8(O17F)2 is Esseneite-derived structured and 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. The Na–F bond length is 2.24 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. The Na–F bond length is 2.22 Å. In the fourth 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 2.30–2.88 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. The Na–F bond length is 2.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. The Na–F bond length is 2.46 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- and one F1- atom to form distorted NaO7F hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent MnO5F octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. The Na–F bond length is 2.24 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. The Na–F bond length is 2.24 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Zr–O bond distances ranging from 2.02–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.35 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO7F hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mn–O bond distances ranging from 1.79–2.30 Å. The Mn–F bond length is 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form distorted MnO5F octahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mn–O bond distances ranging from 1.78–2.40 Å. The Mn–F bond length is 2.09 Å. There are eight 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 TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO5F octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is one shorter (1.63 Å) and three longer (1.65 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 TiO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO7F hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ti4+, and one Mn3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ti4+, and one Mn3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to three Na1+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to thr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca(PO4)2 by Materials Project

Na2Ca(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.64 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 three equivalent CaO7 pentagonal bipyramids and corners with four equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Ca, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Al2(H9O7)3 by Materials Project

Na9Al2(H9O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.53–2.59 Å. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three H1+ and six O2- atoms. There are two shorter (2.34 Å) and one longer (2.50 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. In the eighth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.51–2.61 Å. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the ninth 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 2.39–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.02 Å. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.40 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-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 twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Al3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ni(PO4)6 by Materials Project

Na4Ni(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ni–O bond distances ranging from 1.78–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one 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 bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one Ni atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg4(MoO4)6 by Materials Project

Na3Mg4(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Na, one Mg, and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(Mo3O16)2 by Materials Project

Na3Co(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.27–2.85 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.58 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the thirteenth 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 fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zr(SiO3)6 by Materials Project

Na2Zr(SiO3)6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. 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 2.42–2.91 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.49 Å) and two longer (2.58 Å) Na–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two equivalent O atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Te(PO7)2 by Materials Project

Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 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 distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B20 by Materials Project

Na3B20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.67–3.06 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.97–3.11 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.64–1.95 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a 1-coordinate geometry to two equivalent Na and six B atoms. There is one shorter (1.73 Å) and two longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.76 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Na and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to four Na and five B atoms. The B–B bond length is 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTe3 by Materials Project

NaTe3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are three shorter (3.19 Å) and three longer (3.26 Å) Na–Te bond lengths. In the second Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (3.23 Å) and three longer (3.24 Å) Na–Te bond lengths. In the third Na site, Na is bonded to six Te atoms to form corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are three shorter (3.20 Å) and three longer (3.25 Å) Na–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted linear geometry to two Na and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a distorted see-saw-like geometry to two Na and two Te atoms. The Te–Te bond length is 2.84 Å. In the third Te site, Te is bonded in a distorted linear geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2Pd3 by Materials Project

NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H3CO6 by Materials Project

Na2CH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. 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 2.41–2.64 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 2.37–2.57 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the second O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the third O site, O is bonded to two equivalent Na, one C, and one H atom to form a mixture of distorted edge and corner-sharing ONa2HC tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the fifth O site, O is bonded to two equivalent Na, one C, and one H atom to form distorted corner-sharing ONa2HC tetrahedra. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2 by Materials Project

KNa2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Na atoms. There are three shorter (4.56 Å) and one longer (4.58 Å) K–K bond lengths. There are nine shorter (4.37 Å) and three longer (4.38 Å) K–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent K and six equivalent Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. All Na–Na bond lengths are 3.74 Å. In the second Na site, Na is bonded to six equivalent K and six Na atoms to form a mixture of corner, edge, and face-sharing NaK6Na6 cuboctahedra. There are two shorter (3.71 Å) and two longer (3.73 Å) Na–Na bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na14LiN6 by Materials Project

Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb18Tl7(PO8)9 by Materials Project

Na2Nb18Tl5(PO8)9(Tl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two thallium molecules and one Na2Nb18Tl5(PO8)9 framework. In the Na2Nb18Tl5(PO8)9 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 2.48–2.53 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 2.47–2.52 Å. There are eighteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.16 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.81 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.78 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.66 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.85 Å. In the fifth Tl site, Tl is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.93 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a linear geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb, one Tl, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Nb, one Tl, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the nineteenth O site, O is bonded in a linear geometry to two Nb atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one P atom. In the twenty-third O site, O is bonded in a linear geometry to two Nb atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the thirty-second O site, O is bonded in a linear geometry to two Nb atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Nb, one Tl, and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnP2HClO7 by Materials Project

NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22In5O15 by Materials Project

Na22In4O15In crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two indium molecules and one Na22In4O15 framework. In the Na22In4O15 framework, there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.21–2.33 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the eighth 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 2.35–2.73 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.22–2.45 Å. In the tenth 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 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Na–O bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Na–O bond lengths. There are three inequivalent In+1.60+ sites. In the first In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) In–O bond lengths. In the second In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.11 Å) In–O bond lengths. In the third In+1.60+ site, In+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, edges with three ONa6In pentagonal bipyramids, and edges with two ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, edges with two equivalent ONa5In octahedra, edges with two equivalent ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. In the fourth O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In octahedra that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, corners with two ONa5In pentagonal pyramids, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa6In pentagonal bipyramids, an edgeedge with one ONa5In octahedra, edges with two ONa6In pentagonal bipyramids, and edges with three ONa5In pentagonal pyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two ONa5In pentagonal pyramids, an edgeedge with one ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. In the seventh O2- site, O2- is bonded to five Na1+ and one In+1.60+ atom to form distorted ONa5In pentagonal pyramids that share a cornercorner with one ONa5In octahedra, a cornercorner with one ONa6In pentagonal bipyramid, an edgeedge with one ONa5In octahedra, edges with three ONa6In pentagonal bipyramids, and an edgeedge with one ONa5In pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms. In the ninth O2- site, O2- is bonded to six Na1+ and one In+1.60+ atom to form distorted ONa6In pentagonal bipyramids that share corners with two equivalent ONa5In octahedra, edges with four ONa6In pentagonal bipyramids, and edges with two equivalent ONa5In pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗