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DOE OSTI2020

Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project

Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.91 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.92 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 six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 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 three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb4CN4 by Materials Project

ZrNb4CN4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six NbC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.29 Å. All Zr–N bond lengths are 2.33 Å. There are four inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with three equivalent ZrC3N3 octahedra, corners with three equivalent NbN6 octahedra, edges with three equivalent ZrC3N3 octahedra, and edges with nine NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–C bond lengths are 2.21 Å. All Nb–N bond lengths are 2.30 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.22 Å) and three longer (2.25 Å) Nb–N bond lengths. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.22 Å) and three longer (2.23 Å) Nb–N bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent ZrC3N3 octahedra, corners with three equivalent NbN6 octahedra, edges with three equivalent ZrC3N3 octahedra, and edges with nine NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.23 Å) and three longer (2.24 Å) Nb–N bond lengths. C4- is bonded to three equivalent Zr2+ and three equivalent Nb+3.50+ atoms to form CZr3Nb3 octahedra that share corners with six NNb6 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+3.50+ atoms to form NNb6 octahedra that share corners with three equivalent CZr3Nb3 octahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent CZr3Nb3 octahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second N3- site, N3- is bonded to six Nb+3.50+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded to six Nb+3.50+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N3- site, N3- is bonded to three equivalent Zr2+ and three equivalent Nb+3.50+ atoms to form NZr3Nb3 octahedra that share corners with three equivalent CZr3Nb3 octahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent CZr3Nb3 octahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pt by Materials Project

Nb2Pt is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Pt atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–3.30 Å. There are two shorter (2.99 Å) and four longer (3.06 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to one Nb and four equivalent Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.79–2.84 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to five Nb and five Pt atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Pt bond distances ranging from 2.88–2.93 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four equivalent Pt atoms to form PtNb8Pt4 cuboctahedra that share corners with sixteen equivalent PtNb10Pt2 cuboctahedra, edges with two equivalent PtNb8Pt4 cuboctahedra, and faces with four equivalent PtNb10Pt2 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. In the second Pt site, Pt is bonded to ten Nb and two Pt atoms to form distorted PtNb10Pt2 cuboctahedra that share corners with eleven PtNb8Pt4 cuboctahedra, edges with three equivalent PtNb10Pt2 cuboctahedra, and faces with seven PtNb8Pt4 cuboctahedra. The Pt–Pt bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2(PS6)2 by Materials Project

KNb2(PS6)2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.59 Å. 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 S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.54–2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. All P–S bond lengths are 2.06 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.04 Å. In the fifth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the seventh S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the ninth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the tenth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the eleventh S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the twelfth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Nb5O17 by Materials Project

Sr5Nb5O17 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.05 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.13 Å. 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 and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 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 and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.87–2.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.80+ atom to form distorted corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4TiNb9O18 by Materials Project

Ba4TiNb9O18 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.89–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.00 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.10 Å) Ti–O bond lengths. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.10 Å) Nb–O bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and one longer (2.17 Å) Nb–O bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and one longer (2.14 Å) Nb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.67+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Nb+2.67+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Ge by Materials Project

Nb3Ge crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four equivalent Ge atoms. Both Nb–Nb bond lengths are 2.85 Å. There are a spread of Nb–Ge bond distances ranging from 2.75–3.01 Å. In the second Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four equivalent Ge atoms. Both Nb–Nb bond lengths are 2.66 Å. All Nb–Ge bond lengths are 2.72 Å. In the third Nb site, Nb is bonded in a distorted q6 geometry to ten Nb atoms. Both Nb–Nb bond lengths are 2.66 Å. Ge is bonded in a 10-coordinate geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Nb11O30 by Materials Project

Pr2Nb11O30 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.66 Å. There are three inequivalent Nb+4.91+ sites. In the first Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.48 Å. In the second Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.53 Å. In the third Nb+4.91+ site, Nb+4.91+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.08 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Nb+4.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb+4.91+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb+4.91+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNb4O6 by Materials Project

SrNb4O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.11 Å) Nb–O bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Nb+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNb6O16 by Materials Project

UNb6O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent NbO6 pentagonal pyramids, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NbO6 pentagonal pyramid, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, corners with four NbO6 pentagonal pyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U4+ and one Nb+4.67+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Nb5O14 by Materials Project

Ba5Nb5O14 crystallizes in the monoclinic P2/m 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 BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.96 Å. There are three inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.10 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. In the third Nb+3.60+ site, Nb+3.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.07–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNb3 by Materials Project

YbNb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing YbNb12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.21 Å) Yb–Nb bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. Both Nb–Nb bond lengths are 2.96 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe2 by Materials Project

Fe2Nb is Hexagonal Laves-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.81 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.44 Å. In the fifth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb6O21 by Materials Project

(Ca2Nb3O10)4O2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of two water molecules and one Ca2Nb3O10 sheet oriented in the (0, 0, 1) direction. In the Ca2Nb3O10 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.78 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.78 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.43 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.40 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.94–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the second O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the third O site, O is bonded to two Ca and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ca and two Nb atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to four Ca and two Nb atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4ZrNb9O18 by Materials Project

Ba4ZrNb9O18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, faces with two equivalent NbO6 octahedra, and faces with four NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.17 Å) Zr–O bond lengths. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.20 Å) Nb–O bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.07 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ga13 by Materials Project

Nb5Ga13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with four equivalent NbGa12 cuboctahedra, edges with eight GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with four GaNb4Ga8 cuboctahedra. There are a spread of Nb–Ga bond distances ranging from 2.69–3.00 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.73–2.96 Å. In the third Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight GaNb4Ga8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.93 Å) Nb–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.69–3.00 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. There are four shorter (2.69 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to six equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the fifth Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Nb by Materials Project

Be3Nb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Nb atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent BeBe7Nb5 cuboctahedra, edges with six equivalent BeBe6Nb6 cuboctahedra, and faces with eighteen equivalent BeBe7Nb5 cuboctahedra. All Be–Be bond lengths are 2.25 Å. All Be–Nb bond lengths are 2.69 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to six equivalent Be and three equivalent Nb atoms. There are three shorter (2.15 Å) and three longer (2.16 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.64 Å. In the third Be site, Be is bonded to seven Be and five Nb atoms to form distorted BeBe7Nb5 cuboctahedra that share corners with seventeen BeBe6Nb6 cuboctahedra, edges with eight equivalent BeBe7Nb5 cuboctahedra, and faces with fourteen BeBe6Nb6 cuboctahedra. There are two shorter (2.25 Å) and two longer (2.32 Å) Be–Be bond lengths. There are a spread of Be–Nb bond distances ranging from 2.60–2.85 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Nb atoms. Both Nb–Nb bond lengths are 2.96 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to twelve Be and four Nb atoms. All Nb–Nb bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se5Cl7 by Materials Project

Nb3Se5Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Cl7 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.67+ sites. In the first Nb+3.67+ site, Nb+3.67+ is bonded in a 8-coordinate geometry to four Se+0.80- and four Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.66 Å. There are a spread of Nb–Cl bond distances ranging from 2.58–2.66 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se+0.80- and five Cl1- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.83 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the second Se+0.80- site, Se+0.80- is bonded in a 10-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se+0.80- site, Se+0.80- is bonded in a single-bond geometry to one Nb+3.67+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+3.67+ atom.

36 MATERIALS SCIENCE↗