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Materials Data on NbVCo6 by Materials Project

NbVCo6 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent NbCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.64 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.53–2.60 Å. In the third Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.55–2.62 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent NbCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.56 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNb2V2Co8 cuboctahedra, edges with eighteen CoNbV3Co8 cuboctahedra, faces with three equivalent VCo12 cuboctahedra, faces with five NbCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.51–2.55 Å. In the third V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNbV3Co8 cuboctahedra, edges with eighteen CoNb2V2Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with seven NbCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are three shorter (2.53 Å) and nine longer (2.55 Å) V–Co bond lengths. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. Both Co–Nb bond lengths are 2.55 Å. There are one shorter (2.47 Å) and one longer (2.55 Å) Co–V bond lengths. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the second Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. All Co–Nb bond lengths are 2.56 Å. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the third Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–Nb bond length is 2.53 Å. Both Co–V bond lengths are 2.56 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the fourth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the fifth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the sixth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–V bond length is 2.53 Å. There are two shorter (2.44 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.66 Å. In the eighth Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the ninth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the tenth Co site, Co is bonded to two Nb, two equivalent V, and eight Co atoms to form CoNb2V2Co8 cuboctahedra that share corners with two equivalent NbCo12 cuboctahedra, corners with two equivalent VCo12 cuboctahedra, corners with fourteen CoNbV3Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with twelve CoNb3VCo8 cuboctahedra, faces with two NbCo12 cuboctahedra, faces with two equivalent VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.57 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to one Nb, three V, and eight Co atoms to form CoNbV3Co8 cuboctahedra that share corners with four NbCo12 cuboctahedra, corners with fourteen CoNb3VCo8 cuboctahedra, edges with two equivalent NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Nb3Al by Materials Project

Nb3Mn8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Mn, and three equivalent Al atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Mn bond distances ranging from 2.75–2.83 Å. All Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Mn bond distances ranging from 2.79–2.83 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to three equivalent Nb, twelve Mn, and one Al atom. There are a spread of Nb–Mn bond distances ranging from 2.75–2.90 Å. The Nb–Al bond length is 2.84 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nb, six Mn, and three equivalent Al atoms to form MnMn6Nb3Al3 cuboctahedra that share corners with twelve MnMn6Nb4Al2 cuboctahedra, edges with six equivalent MnMn6Nb3Al3 cuboctahedra, and faces with twenty MnMn6Nb6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share corners with twelve MnMn6Nb4Al2 cuboctahedra, edges with six equivalent MnMn6Nb6 cuboctahedra, and faces with twenty MnMn6Nb3Al3 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Nb, six Mn, and two equivalent Al atoms to form MnMn6Nb4Al2 cuboctahedra that share corners with eighteen MnMn6Nb3Al3 cuboctahedra, edges with six MnMn6Nb4Al2 cuboctahedra, and faces with eighteen MnMn6Nb3Al3 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.80 Å. In the fourth Mn site, Mn is bonded to five Nb, six Mn, and one Al atom to form MnMn6Nb5Al cuboctahedra that share corners with eighteen MnMn6Nb3Al3 cuboctahedra, edges with six MnMn6Nb4Al2 cuboctahedra, and faces with eighteen MnMn6Nb3Al3 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.78 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoPt3 by Materials Project

Nb4CoPt3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Co and six Pt atoms. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.78 Å) and two longer (2.97 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded to four Nb, two equivalent Co, and six Pt atoms to form distorted NbNb4Co2Pt6 cuboctahedra that share corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent NbNb4Co2Pt6 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with ten PtNb8Pt4 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six PtNb8Pt4 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.92 Å) Nb–Nb bond lengths. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.82 Å) and two longer (2.92 Å) Nb–Pt bond lengths. In the third Nb site, Nb is bonded to two equivalent Nb, four equivalent Co, and four Pt atoms to form distorted NbNb2Co4Pt4 cuboctahedra that share corners with four equivalent NbNb2Co4Pt4 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with twelve PtNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with four PtNb8Co2Pt2 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. All Nb–Co bond lengths are 2.78 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Nb–Pt bond lengths. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to eight Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.81–2.89 Å. Co is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted CoNb8Co2Pt2 cuboctahedra that share corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent CoNb8Co2Pt2 cuboctahedra, corners with eight NbNb4Co2Pt6 cuboctahedra, edges with two equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with eight PtNb8Co2Pt2 cuboctahedra. Both Co–Co bond lengths are 2.82 Å. Both Co–Pt bond lengths are 2.90 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with four equivalent NbNb4Co2Pt6 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with six equivalent PtNb8Pt4 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Co2Pt2 cuboctahedra, edges with six NbNb4Co2Pt6 cuboctahedra, faces with two equivalent NbNb4Co2Pt6 cuboctahedra, and faces with twelve PtNb8Pt4 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.90 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted PtNb8Co2Pt2 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with two equivalent NbNb2Co4Pt4 cuboctahedra, faces with six equivalent CoNb8Co2Pt2 cuboctahedra, and faces with six PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å. In the third Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with two equivalent PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with ten PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Fe8Si by Materials Project

Nb3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to one Nb, twelve Fe, and three equivalent Si atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.74–2.82 Å. All Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.83 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. There are a spread of Nb–Fe bond distances ranging from 2.72–2.95 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.79 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Fe6Si3 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Si atoms to form FeNb4Fe6Si2 cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.42 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.85 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Si atom to form FeNb5Fe6Si cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.69 Å. Si is bonded in a 1-coordinate geometry to four Nb and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlFe8 by Materials Project

Nb3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. The Nb–Nb bond length is 2.94 Å. There are six shorter (2.78 Å) and six longer (2.80 Å) Nb–Fe bond lengths. All Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are nine shorter (2.78 Å) and three longer (2.87 Å) Nb–Fe bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. There are a spread of Nb–Fe bond distances ranging from 2.74–2.92 Å. The Nb–Al bond length is 2.86 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.77 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Al3Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Al atoms to form FeNb4Al2Fe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Al atom to form FeNb5AlFe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.78 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Nb3Si by Materials Project

Nb3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Mn, and three equivalent Si atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Mn bond distances ranging from 2.72–2.81 Å. All Nb–Si bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms. All Nb–Nb bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.83 Å) Nb–Mn bond lengths. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Mn, and one Si atom. There are a spread of Nb–Mn bond distances ranging from 2.74–2.92 Å. The Nb–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nb, six Mn, and three equivalent Si atoms to form MnMn6Nb3Si3 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb3Si3 cuboctahedra, and faces with twenty MnMn6Nb6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.42 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.79 Å. In the second Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb6 cuboctahedra, and faces with twenty MnMn6Nb3Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Nb, six Mn, and two equivalent Si atoms to form MnMn6Nb4Si2 cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.79 Å. In the fourth Mn site, Mn is bonded to five Nb, six Mn, and one Si atom to form distorted MnMn6Nb5Si cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.28 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.75 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nb6SBr17 by Materials Project

Rb3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.44–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.60–3.94 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.73 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.86 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Nb+2.67+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4La3Nb12O36 by Materials Project

Li4La3Nb12O36 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.83 Å. In the second Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.82 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are three inequivalent Nb+4.92+ sites. In the first Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. In the second Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the third Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two Nb+4.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+4.92+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.92+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb+4.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Ti7Nb5O30 by Materials Project

Li9Ti7Nb5O30 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.53 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.48 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.41 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with three equivalent NbO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.03 Å) and three longer (2.05 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.41 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three equivalent NbO6 octahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (1.99 Å) and three longer (2.04 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.44 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.86 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are three shorter (1.87 Å) and three longer (2.21 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (1.86 Å) and three longer (2.14 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. There are five inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are three shorter (2.02 Å) and three longer (2.04 Å) Nb–O bond lengths. In the third Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. In the fourth Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with nine TiO6 octahedra and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are three shorter (1.91 Å) and three longer (2.24 Å) Nb–O bond lengths. In the fifth Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are three shorter (1.97 Å) and three longer (2.09 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+, one Ti4+, and one Nb+4.60+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Nb+4.60+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb+4.60+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb+4.60+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two Nb+4.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UNb6(Cl5O)3 by Materials Project

Cs2UNb6Cl15O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.10 Å. U4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) U–O bond lengths. There are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+2.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbNi9 by Materials Project

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are three shorter (2.55 Å) and nine longer (2.56 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.60 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with twelve NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Nb–Ni bond lengths. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded to two Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the fifth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventh Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the ninth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. In the twelfth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.58 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. In the fifteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8PtSe20 by Materials Project

Nb8PtSe20 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb8PtSe20 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe7 pentagonal bipyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.86 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.83 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pt–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Cu(CS2)2 by Materials Project

Nb4Cu(CS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb4Cu(CS2)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.52 Å. In the third Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.25 Å. All Nb–S bond lengths are 2.54 Å. In the fourth Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.51 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.18 Å) and three longer (2.31 Å) Cu–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. In the second C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.75+ and three equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb6SBr17 by Materials Project

Cs3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.56–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–3.98 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.92 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.78 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.40 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3(PO5)3 by Materials Project

CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.71 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 NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 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 two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Nb–O bond distances ranging from 1.91–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, 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 4–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, 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 9–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, 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 36–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb6SBr17 by Materials Project

K3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–4.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.93 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb6O16 by Materials Project

NaNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.83 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to seven O atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb16N13 by Materials Project

Nb16N13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.44+ sites. In the first Nb+2.44+ site, Nb+2.44+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the second Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are four shorter (2.22 Å) and one longer (2.25 Å) Nb–N bond lengths. In the third Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fourth Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.19–2.30 Å. In the fifth Nb+2.44+ site, Nb+2.44+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent NbN5 square pyramids, and edges with eight NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗