cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205042
title: Materials Data on Th3Ga2 by Materials Project

description: Th3Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Ga atoms. All Th–Ga bond lengths are 3.20 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.14 Å) and four longer (3.20 Å) Th–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to eight Th and one Ga atom. The Ga–Ga bond length is 2.69 Å.
DOI: 10.17188/1205043
title: Materials Data on Ti2Ga by Materials Project

description: Ti2Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Ti and five equivalent Ga atoms to form a mixture of distorted face and corner-sharing TiTi6Ga5 trigonal bipyramids. All Ti–Ti bond lengths are 2.95 Å. There are three shorter (2.62 Å) and two longer (2.73 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.95 Å. Ga is bonded in a 5-coordinate geometry to eleven Ti atoms.
DOI: 10.17188/1205044
title: Materials Data on Ti3Ga by Materials Project

description: Ti3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ga atoms to form TiTi8Ga4 cuboctahedra that share corners with four equivalent GaTi12 cuboctahedra, corners with fourteen equivalent TiTi8Ga4 cuboctahedra, edges with six equivalent GaTi12 cuboctahedra, edges with twelve equivalent TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Ga4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.90 Å. There are two shorter (2.83 Å) and two longer (2.85 Å) Ti–Ga bond lengths. Ga is bonded to twelve equivalent Ti atoms to form GaTi12 cuboctahedra that share corners with six equivalent GaTi12 cuboctahedra, corners with twelve equivalent TiTi8Ga4 cuboctahedra, edges with eighteen equivalent TiTi8Ga4 cuboctahedra, faces with eight equivalent GaTi12 cuboctahedra, and faces with twelve equivalent TiTi8Ga4 cuboctahedra.
DOI: 10.17188/1205045
title: Materials Data on Ti2Ga3 by Materials Project

description: Ga3Ti2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti and nine Ga atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are a spread of Ti–Ga bond distances ranging from 2.66–2.88 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ti and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.90 Å. In the second Ga site, Ga is bonded to six equivalent Ti and six Ga atoms to form distorted GaTi6Ga6 cuboctahedra that share corners with twelve GaTi8Ga4 cuboctahedra, edges with eight GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.65–2.97 Å. In the third Ga site, Ga is bonded to eight equivalent Ti and four equivalent Ga atoms to form GaTi8Ga4 cuboctahedra that share corners with twelve equivalent GaTi6Ga6 cuboctahedra, edges with eight equivalent GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra.
DOI: 10.17188/1205046
title: Materials Data on Ti5Ga3 by Materials Project

description: Ti5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.62–2.91 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.66 Å. All Ti–Ga bond lengths are 2.69 Å. Ga is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1205047
title: Materials Data on Ti5Ga4 by Materials Project

description: Ti5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.71 Å. All Ti–Ga bond lengths are 2.82 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ti atoms to form distorted face-sharing GaTi6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1205048
title: Materials Data on Zr3Ti2Ga3 by Materials Project

description: Zr3Ti2Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–3.03 Å. Ti is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ti–Ga bond lengths are 2.79 Å. Ga is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ti atoms.
DOI: 10.17188/1205049
title: Materials Data on Tm3Ga5 by Materials Project

description: Tm3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.82–3.26 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.94–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Tm and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.01 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Tm and three Ga atoms.
DOI: 10.17188/1205050
title: Materials Data on YGa6 by Materials Project

description: YGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of edge and face-sharing YGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.23 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Y and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Y and three Ga atoms. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1205051
title: Materials Data on ZrGa by Materials Project

description: ZrGa is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are five shorter (2.83 Å) and two longer (3.02 Å) Zr–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.
DOI: 10.17188/1205052
title: Materials Data on ZrGa2 by Materials Project

description: ZrGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Zr atoms. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Zr atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.75 Å.
DOI: 10.17188/1205053
title: Materials Data on Zr3Ga2 by Materials Project

description: Ga2Zr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent Ga atoms. All Zr–Ga bond lengths are 2.93 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (2.79 Å) and four longer (2.91 Å) Zr–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to eight Zr and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1205054
title: Materials Data on ZrGa3 by Materials Project

description: ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with sixteen equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with eight equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.02 Å) Zr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Ga atoms.
DOI: 10.17188/1205055
title: Materials Data on Zr2Ga3 by Materials Project

description: Ga3Zr2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.82–3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Ga atoms. Both Ga–Ga bond lengths are 2.77 Å.
DOI: 10.17188/1205056
title: Materials Data on GdTlPd by Materials Project

description: GdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.09 Å) and one longer (3.19 Å) Gd–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.40 Å) Gd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.
DOI: 10.17188/1205057
title: Materials Data on Cd5Cu2 by Materials Project

description: Cu2Cd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Cu and ten Cd atoms to form distorted CuCd10Cu2 cuboctahedra that share corners with four equivalent CuCd10Cu2 cuboctahedra, faces with two equivalent CdCd6Cu6 cuboctahedra, and faces with six equivalent CuCd10Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Cd bond distances ranging from 2.73–3.14 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cd atoms. There are six shorter (2.63 Å) and three longer (2.95 Å) Cu–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to four Cu and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.25 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Cu and eight equivalent Cd atoms. In the third Cd site, Cd is bonded to six equivalent Cu and six equivalent Cd atoms to form distorted CdCd6Cu6 cuboctahedra that share faces with two equivalent CdCd6Cu6 cuboctahedra and faces with six equivalent CuCd10Cu2 cuboctahedra.
DOI: 10.17188/1205058
title: Materials Data on PrCu6 by Materials Project

description: PrCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.90–3.38 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.10 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Pr and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.85 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.03 Å. In the fifth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths.
DOI: 10.17188/1205059
title: Materials Data on SmCu6 by Materials Project

description: SmCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Sm–Cu bond distances ranging from 2.87–3.36 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Sm and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.06 Å. In the second Cu site, Cu is bonded to three equivalent Sm and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuSm3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Sm and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.85 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.99 Å. In the fifth Cu site, Cu is bonded to three equivalent Sm and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuSm3Cu9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.57 Å) Cu–Cu bond lengths.
DOI: 10.17188/1205060
title: Materials Data on Na2CO3 by Materials Project

description: Na2CO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.71 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.35 Å) and four longer (2.37 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.33 Å) and two longer (2.45 Å) Na–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1205061
title: Materials Data on Sc3(Ga3Fe)2 by Materials Project

description: Sc3(FeGa3)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three Fe and nine Ga atoms. There are a spread of Sc–Fe bond distances ranging from 2.91–3.13 Å. There are a spread of Sc–Ga bond distances ranging from 2.84–3.10 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Fe and eleven Ga atoms. There are one shorter (3.05 Å) and one longer (3.23 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sc, one Fe, and six Ga atoms to form FeSc5Ga6Fe cuboctahedra that share corners with five equivalent FeSc3Ga8Fe cuboctahedra, edges with two equivalent FeSc5Ga6Fe cuboctahedra, and faces with two equivalent FeSc3Ga8Fe cuboctahedra. The Fe–Fe bond length is 2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.40–2.61 Å. In the second Fe site, Fe is bonded to three Sc, one Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing FeSc3Ga8Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.61–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Sc, three Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to five Sc, three Fe, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Fe, and two equivalent Ga atoms.
DOI: 10.17188/1205062
title: Materials Data on Sc29Fe6 by Materials Project

description: Sc29Fe6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.14 Å. In the second Sc site, Sc is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. All Sc–Sc bond lengths are 3.15 Å. In the third Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.96 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Fe atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Sc–Fe bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sc–Fe bond lengths. In the sixth Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.55 Å. In the seventh Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eighth Sc site, Sc is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms. Both Sc–Fe bond lengths are 2.86 Å. In the ninth Sc site, Sc is bonded in a single-bond geometry to one Sc and one Fe atom. The Sc–Fe bond length is 2.39 Å. In the tenth Sc site, Sc is bonded in a single-bond geometry to one Fe atom. The Sc–Fe bond length is 2.37 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Fe atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to nine Sc atoms. In the second Fe site, Fe is bonded in a 2-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1205063
title: Materials Data on Hf11Ga10 by Materials Project

description: Hf11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 3.03–3.23 Å. In the second Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted edge and face-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.62–3.09 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.74–3.08 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–2.94 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Hf and four Ga atoms. There are two shorter (2.64 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to eight Hf and two Ga atoms. The Ga–Ga bond length is 2.60 Å.
DOI: 10.17188/1205064
title: Materials Data on Nb5Ga3 by Materials Project

description: Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.53 Å. All Nb–Ga bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb and two equivalent Ga atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.53 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Nb atoms.