cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279915
title: Materials Data on La3Sn13Rh4 by Materials Project

description: SnLa3Rh4Sn12 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Rh and twelve Sn atoms. There are a spread of La–Rh bond distances ranging from 3.48–3.51 Å. There are a spread of La–Sn bond distances ranging from 3.43–3.56 Å. In the second La site, La is bonded in a 12-coordinate geometry to four Rh and twelve Sn atoms. There are three shorter (3.49 Å) and one longer (3.50 Å) La–Rh bond lengths. There are a spread of La–Sn bond distances ranging from 3.43–3.49 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to three La and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.69–2.72 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to three La and six Sn atoms. There are two shorter (2.69 Å) and four longer (2.71 Å) Rh–Sn bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two Rh, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a distorted cuboctahedral geometry to twelve Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.20–3.49 Å. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two Rh, and one Sn atom. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three La, two Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three La, two Rh, and one Sn atom.
DOI: 10.17188/1279917
title: Materials Data on K4In3Ge20 by Materials Project

description: K4In3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent In and eight equivalent Ge atoms. All K–In bond lengths are 3.95 Å. All K–Ge bond lengths are 3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.55 Å) and twelve longer (3.58 Å) K–Ge bond lengths. In is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of edge and corner-sharing InK4Ge4 tetrahedra. All In–Ge bond lengths are 2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one K and four Ge atoms. There are three shorter (2.54 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three K, one In, and three Ge atoms. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1279918
title: Materials Data on Y(Zn10Ru)2 by Materials Project

description: Y(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.09 Å) and twelve longer (3.16 Å) Y–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnYZn10Ru cuboctahedra, and faces with six equivalent ZnYZn10Ru cuboctahedra. There are six shorter (2.53 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to one Y, one Ru, and ten Zn atoms to form distorted ZnYZn10Ru cuboctahedra that share corners with fifteen equivalent ZnYZn10Ru cuboctahedra, edges with two equivalent ZnYZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnYZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–3.05 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Zn atoms. In the third Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms.
DOI: 10.17188/1279919
title: Materials Data on CsNa2Ge17 by Materials Project

description: CsNa2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twenty-eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 4.22–4.32 Å. Na is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.43–3.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Cs, two equivalent Na, and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing GeCs2Na2Ge4 tetrahedra. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to one Cs, three equivalent Na, and four Ge atoms.
DOI: 10.17188/1279920
title: Materials Data on TmCuPbSe3 by Materials Project

description: TmCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tm–Se bond distances ranging from 2.82–2.87 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.13–3.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and three equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Tm3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1279921
title: Materials Data on K49Tl108 by Materials Project

description: K49Tl108 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to two equivalent K and ten Tl atoms. Both K–K bond lengths are 4.10 Å. There are a spread of K–Tl bond distances ranging from 3.74–4.19 Å. In the second K site, K is bonded in a 9-coordinate geometry to two equivalent K and ten Tl atoms. Both K–K bond lengths are 3.98 Å. There are a spread of K–Tl bond distances ranging from 3.62–4.12 Å. In the third K site, K is bonded in a 12-coordinate geometry to four K and twelve Tl atoms. The K–K bond length is 3.79 Å. There are a spread of K–Tl bond distances ranging from 3.79–4.07 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to four K and twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.86–4.15 Å. In the fifth K site, K is bonded in a distorted linear geometry to six Tl atoms. There are two shorter (3.98 Å) and four longer (4.24 Å) K–Tl bond lengths. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.76 Å) and four longer (3.82 Å) K–Tl bond lengths. There are eight inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to one K and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.57 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.32 Å. In the third Tl site, Tl is bonded in a 9-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.27–3.61 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. Both Tl–Tl bond lengths are 3.37 Å. In the fifth Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) Tl–Tl bond lengths. In the sixth Tl site, Tl is bonded in a distorted q6 geometry to five K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.32 Å. In the seventh Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms. The Tl–Tl bond length is 3.54 Å. In the eighth Tl site, Tl is bonded in a 2-coordinate geometry to four Tl atoms. The Tl–Tl bond length is 3.26 Å.
DOI: 10.17188/1279922
title: Materials Data on Ca4MgAl3 by Materials Project

description: Ca4Al3Mg crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ca–Al bond distances ranging from 3.22–3.63 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Ca–Al bond distances ranging from 3.25–3.44 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to six Al atoms. There are a spread of Ca–Al bond distances ranging from 3.17–3.50 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.21–3.39 Å. Mg is bonded in a distorted linear geometry to two equivalent Al atoms. Both Mg–Al bond lengths are 2.82 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to eight Ca and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa8Al4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.93 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Ca and two equivalent Mg atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to eight Ca and two equivalent Al atoms.
DOI: 10.17188/1279923
title: Materials Data on Mo3S7Cl4 by Materials Project

description: Mo3S7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3S7Cl4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.50 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form a mixture of distorted edge and face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.51 Å. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Cl bond lengths. In the third Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form a mixture of distorted edge and face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.51 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one Cl1- atom. The S–S bond length is 2.02 Å. The S–Cl bond length is 3.32 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one Cl1- atom. The S–S bond length is 2.03 Å. The S–Cl bond length is 3.22 Å. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to two Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to two Mo6+, one S2-, and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.24–3.37 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ and three S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Mo6+ and one S2- atom.
DOI: 10.17188/1279924
title: Materials Data on Cs2MnFe(CN)6 by Materials Project

description: Cs2Mn(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Mn(CN)6 framework. In the Cs2Mn(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent MnN6 octahedra. All Cs–N bond lengths are 3.60 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Mn–N bond lengths are 1.96 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Mn2+, and one C+1.83+ atom.
DOI: 10.17188/1279925
title: Materials Data on Cs(BI)6 by Materials Project

description: Cs(BI)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are three shorter (4.03 Å) and three longer (4.06 Å) Cs–I bond lengths. In the second Cs site, Cs is bonded to twelve I atoms to form distorted edge-sharing CsI12 cuboctahedra. There are a spread of Cs–I bond distances ranging from 4.09–4.30 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five B and one I atom. There is two shorter (1.79 Å) and three longer (1.80 Å) B–B bond length. The B–I bond length is 2.19 Å. In the second B site, B is bonded in a distorted single-bond geometry to five B and one I atom. There is four shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. The B–I bond length is 2.18 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one I atom. Both B–B bond lengths are 1.80 Å. The B–I bond length is 2.18 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to five B and one I atom. Both B–B bond lengths are 1.80 Å. The B–I bond length is 2.19 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cs and one B atom. In the second I site, I is bonded in a distorted single-bond geometry to two Cs and one B atom. In the third I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one B atom. In the fourth I site, I is bonded in a distorted single-bond geometry to one Cs and one B atom.
DOI: 10.17188/1279928
title: Materials Data on Dy5NiPb3 by Materials Project

description: Dy5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Dy–Ni bond lengths are 2.75 Å. There are a spread of Dy–Pb bond distances ranging from 3.20–3.68 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Dy–Pb bond lengths are 3.27 Å. Ni is bonded to six equivalent Dy atoms to form face-sharing NiDy6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1279929
title: Materials Data on YbCuS2 by Materials Project

description: YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.
DOI: 10.17188/1279930
title: Materials Data on Ho5NiSb2 by Materials Project

description: Ho5NiSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Sb atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Ho–Ni bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.28–3.49 Å. In the second Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.76 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 square pyramids. The Ho–Ni bond length is 2.94 Å. All Ho–Sb bond lengths are 3.10 Å. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1279932
title: Materials Data on Tm5NiPb3 by Materials Project

description: Tm5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tm–Ni bond lengths are 2.72 Å. There are a spread of Tm–Pb bond distances ranging from 3.15–3.64 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tm–Pb bond lengths are 3.23 Å. Ni is bonded to six equivalent Tm atoms to form face-sharing NiTm6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1279933
title: Materials Data on BaCa2(PN2)6 by Materials Project

description: BaCa2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (2.99 Å) and six longer (3.09 Å) Ba–N bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ca–N bond distances ranging from 2.60–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Ca2+, and two equivalent P5+ atoms.
DOI: 10.17188/1279934
title: Materials Data on Rb by Materials Project

description: Rb is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.66–5.11 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.59–5.03 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.68–5.08 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.69–5.12 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.65–5.12 Å. In the sixth Rb site, Rb is bonded in a 8-coordinate geometry to eight Rb atoms. There are one shorter (4.68 Å) and one longer (4.90 Å) Rb–Rb bond lengths. In the seventh Rb site, Rb is bonded in a 4-coordinate geometry to eight Rb atoms. There are one shorter (5.03 Å) and one longer (5.17 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a 8-coordinate geometry to eight Rb atoms.
DOI: 10.17188/1279935
title: Materials Data on Na17In12Ga29 by Materials Project

description: Na17(In3Ga7)4Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight gallium molecules and one Na17(In3Ga7)4 framework. In the Na17(In3Ga7)4 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to four equivalent In and six Ga atoms. There are two shorter (3.36 Å) and two longer (3.42 Å) Na–In bond lengths. There are a spread of Na–Ga bond distances ranging from 3.34–3.41 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Na–In bond lengths are 3.44 Å. There are three shorter (3.20 Å) and six longer (3.27 Å) Na–Ga bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. All Na–Ga bond lengths are 3.18 Å. In is bonded in a 11-coordinate geometry to five Na, three equivalent In, and three Ga atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) In–In bond lengths. There are one shorter (2.90 Å) and two longer (3.33 Å) In–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to five Na, one In, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.79 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent In and one Ga atom. The Ga–Ga bond length is 3.04 Å.