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DOE OSTI2020

Materials Data on NaCe(SeO5)2 by Materials Project

NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na by Materials Project

K3Na crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the second K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the third K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are two shorter (4.39 Å) and two longer (4.66 Å) K–K bond lengths. Both K–Na bond lengths are 4.36 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. Both K–Na bond lengths are 4.36 Å. Na is bonded in a 12-coordinate geometry to six K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na2Sb2O3F10 by Materials Project

Rb2Na2Sb2O3F10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent SbF5 square pyramids. There are a spread of Rb–F bond distances ranging from 2.89–3.18 Å. Na is bonded to one O and five F atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra, corners with five equivalent SbF5 square pyramids, and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. The Na–O bond length is 2.81 Å. There are a spread of Na–F bond distances ranging from 2.26–2.76 Å. Sb is bonded to five F atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are one shorter (2.03 Å) and four longer (2.10 Å) Sb–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to two equivalent Na and two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to two equivalent Rb, one Na, and one Sb atom. In the second F site, F is bonded in a 1-coordinate geometry to four equivalent Rb, one Na, and one Sb atom. In the third F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fourth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SmV2O8 by Materials Project

Na3SmV2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.23–2.99 Å. In the second 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 2.32–3.01 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 2.37–2.86 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 2.40–2.55 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 2.34–3.01 Å. In the sixth 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 2.29–3.03 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.10 Å. In the ninth 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 2.34–3.06 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.86 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.45 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.98 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sm3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sm3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sm3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sm3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6UH24C5O27 by Materials Project

Na6UC5H24O27 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.51 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 2.31–2.68 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. U4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.40–2.59 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are twenty-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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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-first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the twenty-second 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 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 (1.59 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 0.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U4+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U4+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one C4+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted 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 one Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-seventh 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 Na2ZrSi6O19 by Materials Project

(Na2Zr(SiO3)6)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na2Zr(SiO3)6 framework. In the Na2Zr(SiO3)6 framework, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two equivalent NaO7 hexagonal pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a single-bond geometry to one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaB5(H7O4)3 by Materials Project

NaCaB5H13O12(H2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, four molecular hydrogen molecules, and one NaCaB5H13O12 framework. In the NaCaB5H13O12 framework, Na is bonded in a 7-coordinate geometry to five H and two equivalent O atoms. There are a spread of Na–H bond distances ranging from 2.33–2.52 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Na–O bond lengths. Ca is bonded in a 6-coordinate geometry to one H and five O atoms. The Ca–H bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in an L-shaped geometry to one Ca and one H atom. The H–H bond length is 0.76 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one H atom. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to one Na atom. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. In the thirteenth H site, H is bonded in a single-bond geometry to one H atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the third O site, O is bonded in a 3-coordinate geometry to one B and two H atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PrV2O8 by Materials Project

Na3PrV2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.24–3.01 Å. In the second 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 2.37–3.03 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 2.37–2.91 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 2.40–2.55 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 2.35–3.03 Å. In the sixth 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 2.29–3.04 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.09 Å. In the ninth 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 2.36–3.09 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.88 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.49 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.99 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.74 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–64°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Pr3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Pr3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Pr3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Pr3+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TbV2O8 by Materials Project

Na3TbV2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.24–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.04 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 2.39–2.81 Å. In the fourth 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 2.40–2.92 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 2.33–3.03 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.94 Å. In the ninth 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 2.32–3.07 Å. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.87 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.39 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–64°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Tb3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tb3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Tb3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Tb3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Tb3+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNd(SeO5)2 by Materials Project

NaNd(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.94 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.86 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Nd, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Nd, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nd, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Nd, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na9Sr4(BO2)20 by Materials Project

K3Na9Sr4(BO2)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.25 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.25 Å. There are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. In the seventh 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 2.38–2.80 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Na–O bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. There are twenty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Sr2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Sr2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, one Sr2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one B3+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, one Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO5 by Materials Project

Na2SeO5 crystallizes in the orthorhombic Cmcm 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 two shorter (2.10 Å) and four longer (2.61 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Na–O bond lengths are 2.36 Å. Se is bonded in a distorted square pyramidal geometry to five O atoms. There is one shorter (1.67 Å) and four longer (2.13 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Se, and one O atom. The O–O bond length is 1.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaFe4(SiO3)8 by Materials Project

Na3CaFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the second 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 2.41–2.86 Å. In the third 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 2.41–2.90 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 2.38–2.90 Å. In the fifth 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 2.40–2.86 Å. In the sixth 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 2.40–2.87 Å. In the seventh 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 2.39–2.87 Å. In the eighth 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 2.41–2.87 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. There are twelve inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the ninth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the tenth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eleventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the twelfth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.65–2.82 Å. There are a spread of Na–Cl bond distances ranging from 2.71–2.95 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.36 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second 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 third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 150 degrees geometry to one Na and one Pt atom. In the second Cl site, Cl is bonded in an L-shaped geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si34 by Materials Project

(Na)2Na3Si34 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one Na3Si34 framework. In the Na3Si34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.40 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca4Be4AlSi7(O6F)4 by Materials Project

Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are one shorter (2.40 Å) and one longer (2.68 Å) Na–F bond lengths. Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.55 Å. Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and two longer (1.66 Å) Be–O bond length. The Be–F bond length is 1.59 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent BeO3F tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO3F tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Be, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Be, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Be, and one Si atom. F is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgZn5(AsO4)6 by Materials Project

Na2MgZn5(AsO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All As–O bond lengths are 1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Zn, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the eighth O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the ninth O site, O is bonded in a 4-coordinate geometry to one Mg, one Zn, and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr(SeO5)2 by Materials Project

NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Pr, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Pr, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Pr atom.

36 MATERIALS SCIENCE↗