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Materials Data on Nb3SnH2 by Materials Project

Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.09 Å. All Nb–H bond lengths are 1.95 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.95 Å. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.10 Å. All Nb–H bond lengths are 1.94 Å. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share corners with four equivalent HNb4 tetrahedra, edges with six equivalent SnNb12 cuboctahedra, faces with eight equivalent SnNb12 cuboctahedra, and faces with four equivalent HNb4 tetrahedra. There are two inequivalent H sites. In the first H site, H is bonded to four Nb atoms to form distorted HNb4 tetrahedra that share corners with four equivalent SnNb12 cuboctahedra, edges with two equivalent HNb4 tetrahedra, and faces with four equivalent SnNb12 cuboctahedra. In the second H site, H is bonded in a 4-coordinate geometry to four Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb8O14 by Materials Project

LaNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of La–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Nb+3.12+ sites. In the first Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the second Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the third Nb+3.12+ site, Nb+3.12+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Nb+3.12+ atoms to form distorted corner-sharing OLaNb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb+3.12+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb+3.12+ atoms. In the sixth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbSiO5 by Materials Project

RbNbSiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.48 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the thirteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fourteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fifteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.09 Å. In the sixteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4BaNb5O15 by Materials Project

K4BaNb5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are ten shorter (2.87 Å) and two longer (2.88 Å) Ba–O bond lengths. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Nb+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Nb2Si2O11 by Materials Project

Rb2Nb2Si2O11 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.13 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.32 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.56 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. 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 NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb, one Nb, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ca3Nb5O24 by Materials Project

Ba8Ca3Nb5O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with three CaO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.16 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.28 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.91–2.42 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.08 Å) Nb–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four equivalent Ba, one Ca, and one Nb atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Nb atoms. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the sixth O site, O is bonded to four equivalent Ba and two Nb atoms to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se by Materials Project

Nb2Se crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2Se sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.73 Å) and one longer (2.83 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to five Se atoms to form distorted edge-sharing NbSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.72 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two Se atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Nb–Se bond lengths are 2.65 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Te6I by Materials Project

Nb2Te6I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2Te6I sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–3.05 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 7-coordinate geometry to six Te1- and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.75–3.00 Å. The Nb–I bond length is 2.89 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to three Nb+3.50+, one Te1-, and two equivalent I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.62 Å) and one longer (3.86 Å) Te–I bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to two Nb+3.50+ and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Nb+3.50+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one I1- atom. The Te–I bond length is 3.34 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Nb+3.50+ atoms. In the sixth Te1- site, Te1- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. I1- is bonded in a 1-coordinate geometry to one Nb+3.50+ and three Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Nb11O30 by Materials Project

Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb and three equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ge3 by Materials Project

Nb5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and six Ge atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Ge bond distances ranging from 2.66–3.00 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and two equivalent Ge atoms. Both Nb–Nb bond lengths are 2.58 Å. Both Nb–Ge bond lengths are 2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are fifteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.40 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.56 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.83–2.05 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.86 Å) and two longer (1.88 Å) Nb–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Li2Nb6(PO8)3 by Materials Project

K3Li2Nb6(PO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.46 Å) Li–O bond lengths. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Nb–O bond distances ranging from 1.91–2.29 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.92–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Nb2Fe3O16 by Materials Project

Li4Ti3Nb2Fe3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Li–O bond distances ranging from 2.03–2.12 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 two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 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 corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 2.10–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+3.50+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom to form distorted OLiTiNbFe tetrahedra that share corners with three OLiTi2Fe tetrahedra and an edgeedge with one OLiTiNbFe tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb+3.50+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiNbFe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.29–2.88 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.71 Å. There are a spread of Y–O bond distances ranging from 2.29–2.73 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.85 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Nb–N bond length is 2.26 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (1.97 Å) and one longer (2.19 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.40 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.41 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.32 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. The Nb–N bond length is 2.29 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with two equivalent NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. The Nb–N bond length is 2.01 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Nb–N bond length is 1.98 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.91–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbNO5 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The Nb–N bond length is 2.25 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.10 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.57 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2La3Ti2Nb2O13 by Materials Project

Li2La3Ti2Nb2O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.06–2.69 Å. In the second 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 2.04–2.69 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.89 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.93 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.93 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 a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ti4+, and one Nb+3.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Li1+ and one Nb+3.50+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Li1+ and one Nb+3.50+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ti4+, and one Nb+3.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.64 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.41 Å) and one longer (2.88 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.70 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both La–N bond lengths are 2.45 Å. There are a spread of La–O bond distances ranging from 2.56–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.55 Å. There are a spread of La–O bond distances ranging from 2.47–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.86 Å. There are a spread of La–O bond distances ranging from 2.51–2.90 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.68 Å. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are one shorter (1.95 Å) and one longer (2.05 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There is one shorter (1.94 Å) and one longer (1.98 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.98–2.21 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. The Nb–N bond length is 1.92 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There is one shorter (1.92 Å) and one longer (2.02 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.93–2.35 Å. In the sixth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are one shorter (2.02 Å) and one longer (2.11 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.36 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.24 Å. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–N bond distances ranging from 1.91–2.22 Å. There are one shorter (2.15 Å) and one longer (2.49 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one OLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and corners with two equivalent OLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb3(SO4)2 by Materials Project

La2Nb3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.18 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.41 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.47 Å) and two longer (2.75 Å) Nb–S bond lengths. Both Nb–O bond lengths are 2.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗