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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAl4(SiO3)8 by Materials Project

Ca(Al(SiO3)2)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one calcium molecule and one Al(SiO3)2 sheet oriented in the (0, 0, 1) direction. In the Al(SiO3)2 sheet, there are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Al atoms. In the twelfth O site, O is bonded in a water-like geometry to two Al atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Si4 by Materials Project

Gd5Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the fourth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the fifth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the sixth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.18 Å. In the seventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the eighth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the ninth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.05 Å. In the tenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.05 Å. In the eleventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the twelfth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the thirteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the fourteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the fifteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.91–3.04 Å. In the sixteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the seventeenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.32 Å. In the eighteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.96–3.31 Å. In the nineteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.34 Å. In the twentieth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.94–3.33 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Gd and one Si atom. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.51 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7O16 by Materials Project

Pb7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.26 Å. In the second Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.14–2.28 Å. In the third Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the fourth Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.15–2.28 Å. In the fifth Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.27 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the second O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ni3(TeO4)2 by Materials Project

Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.75 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCo3(PO4)4 by Materials Project

Li4VCo3(PO4)4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 2.09–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on InAg(MoO4)2 by Materials Project

AgIn(MoO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 1.85–2.09 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six InO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six InO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.70 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.04 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of In–O bond distances ranging from 2.10–2.38 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are two shorter (2.15 Å) and four longer (2.23 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Ag1+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mo6+ and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Cu3NiS16 by Materials Project

Cr8NiCu3S16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.40 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CuS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are five shorter (2.38 Å) and one longer (2.40 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.22 Å) and three longer (2.23 Å) Ni–S bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–S bond lengths are 2.26 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.28 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.23 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.26 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Fe–O bond distances ranging from 1.89–2.27 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.29 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. There are twenty 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the seventeenth 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 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. 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. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Co3NiS16 by Materials Project

Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CoS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS4 tetrahedra, corners with four CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with five CoS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.21 Å) and one longer (2.22 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.21 Å) and one longer (2.22 Å) Co–S bond lengths. In the third Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.19 Å) and one longer (2.21 Å) Co–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Cr3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3FeP4 by Materials Project

Mn3FeP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. Fe3+ is bonded to six P+2.25- atoms to form distorted FeP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–P bond distances ranging from 2.24–2.35 Å. There are four inequivalent P+2.25- sites. In the first P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the second P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the third P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms. In the fourth P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZrScO4 by Materials Project

NaScZrO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two 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 2.55–2.79 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 2.53–2.77 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.13–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ZrO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms to form distorted edge-sharing ONa2Zr2Sc square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom to form distorted edge-sharing ONa2ZrSc2 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sc3+, and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3CrP4 by Materials Project

CrMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–P bond distances ranging from 2.28–2.40 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.27–2.39 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.43 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.24 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.32 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.51 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.50 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.32 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra, a cornercorner with one OLi2VP trigonal pyramid, and an edgeedge with one OLi2MnP trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2MnP tetrah

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(MoO4)3 by Materials Project

Li3Fe(MoO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra and corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi2Fe4O11 by Materials Project

BaTi2Fe4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, edges with three equivalent TiO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with ten FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (1.85 Å) and two longer (2.16 Å) Ti–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ti4+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ti4+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.13–3.24 Å. Both Ba–O bond lengths are 3.09 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.81 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sm–N bond distances ranging from 2.42–2.51 Å. The Sm–O bond length is 2.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Sm–N bond distances ranging from 2.36–2.51 Å. The Sm–O bond length is 2.39 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Sm–N bond distances ranging from 2.37–2.51 Å. The Sm–O bond length is 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Al–N bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.04 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–N bond distances ranging from 1.72–1.93 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with six NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the tenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the eleventh N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. In the twentieth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with three NSm2Si2 tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ba3V2Ni6(AsO6)4 by Materials Project

Ba3V2Ni6(AsO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, edges with three VO4 tetrahedra, edges with three AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, an edgeedge with one VO4 tetrahedra, edges with five AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, edges with two equivalent VO4 tetrahedra, edges with four AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.20 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent VO4 tetrahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three VO4 tetrahedra, corners with three AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent VO4 tetrahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three VO4 tetrahedra, corners with three AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are one shorter (2.07 Å) and five longer (2.08 Å) Ni–O bond lengths. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms.

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