cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275951
title: Materials Data on Hf5Sb9 by Materials Project

description: Hf5Sb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 3.03–3.09 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–3.21 Å. There are three inequivalent Sb+2.22- sites. In the first Sb+2.22- site, Sb+2.22- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms.
DOI: 10.17188/1275952
title: Materials Data on CeCo3 by Materials Project

description: CeCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.82 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.86–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co7 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co7 cuboctahedra. All Co–Co bond lengths are 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.82 Å. In the third Co site, Co is bonded to five Ce and seven Co atoms to form CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight equivalent CoCe5Co7 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths.
DOI: 10.17188/1275953
title: Materials Data on Nb(Te2I3)2 by Materials Project

description: Nb(TeI3)2(Te)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four tellurium molecules and two Nb(TeI3)2 clusters. In each Nb(TeI3)2 cluster, Nb2+ is bonded in an L-shaped geometry to two I1- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Nb–I bond lengths. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.20 Å. In the second Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.18 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te1+ atoms.
DOI: 10.17188/1275954
title: Materials Data on Ga2Os by Materials Project

description: OsGa2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Os is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are four shorter (2.59 Å) and six longer (2.77 Å) Os–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Os and five equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.81 Å.
DOI: 10.17188/1275955
title: Materials Data on NaNd(GaSe2)4 by Materials Project

description: NaNd(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.33 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.16 Å) Nd–Se bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Nd–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to one Na1+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeNaNdGa2 trigonal pyramids.
DOI: 10.17188/1275956
title: Materials Data on CaCuSn by Materials Project

description: CaCuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.19–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.29 Å. There are a spread of Ca–Sn bond distances ranging from 3.22–3.31 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.31 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are two shorter (3.37 Å) and four longer (3.39 Å) Ca–Cu bond lengths. There are four shorter (3.19 Å) and two longer (3.20 Å) Ca–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Sn atoms. The Cu–Cu bond length is 3.19 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.88 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.
DOI: 10.17188/1275957
title: Materials Data on RuCl3 by Materials Project

description: RuCl3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two RuCl3 ribbons oriented in the (1, 0, 0) direction. Ru3+ is bonded to six Cl1- atoms to form face-sharing RuCl6 octahedra. All Ru–Cl bond lengths are 2.37 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms.
DOI: 10.17188/1275958
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275959
title: Materials Data on Ca21(Zn18Ni)2 by Materials Project

description: Ca21Ni2Zn36 is Hexagonal Laves-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a hexagonal planar geometry to six equivalent Zn atoms. All Ca–Zn bond lengths are 3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.22–3.37 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.25 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. All Ca–Zn bond lengths are 3.15 Å. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent ZnCa5Zn6Ni cuboctahedra and faces with twelve ZnCa5Zn6Ni cuboctahedra. There are six shorter (2.55 Å) and six longer (2.65 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to seven Ca and three Zn atoms. There are one shorter (2.72 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form ZnCa5Zn6Ni cuboctahedra that share corners with seven ZnCa5Zn6Ni cuboctahedra, edges with three equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with thirteen ZnCa5Zn6Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.77 Å. In the third Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form distorted ZnCa5Zn6Ni cuboctahedra that share a cornercorner with one NiZn12 cuboctahedra, corners with five ZnCa5Zn6Ni cuboctahedra, edges with two equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with eighteen ZnCa5Zn6Ni cuboctahedra. There are one shorter (2.57 Å) and two longer (2.78 Å) Zn–Zn bond lengths.
DOI: 10.17188/1275984
title: Materials Data on TeI4 by Materials Project

description: TeI4 is High Pressure Cadmuum Telluride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.28 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms.
DOI: 10.17188/1275985
title: Materials Data on LaCoSb3 by Materials Project

description: LaCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.54 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.59–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one La3+ and four equivalent Co2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Co2+, and one Sb+1.67- atom.
DOI: 10.17188/1275986
title: Materials Data on BeI2 by Materials Project

description: BeI2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two BeI2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded to four equivalent I1- atoms to form edge-sharing BeI4 tetrahedra. All Be–I bond lengths are 2.43 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1275987
title: Materials Data on K2Ag2SnSe4 by Materials Project

description: K2Ag2SnSe4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.72 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.70 Å. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.66–2.94 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Sn–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Ag1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Ag1+, and one Sn4+ atom.
DOI: 10.17188/1275988
title: Materials Data on SmBiRh by Materials Project

description: SmRhBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Bi atoms. There are a spread of Sm–Rh bond distances ranging from 3.05–3.45 Å. There are a spread of Sm–Bi bond distances ranging from 3.27–3.41 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.75–2.92 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Rh atoms.
DOI: 10.17188/1275989
title: Materials Data on KBr by Materials Project

description: KBr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All K–Br bond lengths are 3.50 Å. Br1- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1275990
title: Materials Data on Tl2Pd by Materials Project

description: PdTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to eight equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1275991
title: Materials Data on YbNi2Sn by Materials Project

description: YbNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Yb–Ni bond lengths are 2.76 Å. All Yb–Sn bond lengths are 3.19 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.76 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Ni atoms.
DOI: 10.17188/1275992
title: Materials Data on Tl3PO4 by Materials Project

description: Tl3PO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–2.61 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Tl1+ and one P5+ atom.
DOI: 10.17188/1275993
title: Materials Data on K4Sn9 by Materials Project

description: K4Sn9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–4.02 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.51–4.07 Å. In the third K site, K is bonded in a 8-coordinate geometry to nine Sn atoms. There are a spread of K–Sn bond distances ranging from 3.59–4.12 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.61–4.12 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.29 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.06 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.21 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.98–3.38 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to four K and four Sn atoms. The Sn–Sn bond length is 3.01 Å. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to two K and four Sn atoms. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to four K and five Sn atoms.
DOI: 10.17188/1275994
title: Materials Data on Yb2Au by Materials Project

description: Yb2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Au atoms to form a mixture of distorted edge and corner-sharing YbAu4 tetrahedra. There are a spread of Yb–Au bond distances ranging from 2.99–3.11 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Yb–Au bond distances ranging from 3.16–3.53 Å. Au is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1275995
title: Materials Data on Pr6RuBr10 by Materials Project

description: Pr6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.90 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.25 Å. In the second Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.93 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–Ru bond length is 2.65 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.28 Å. Ru is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Pr atoms.
DOI: 10.17188/1275996
title: Materials Data on GaNi2 by Materials Project

description: NiNiGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Ga atoms. There are two shorter (2.51 Å) and six longer (2.65 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.65 Å. In the second Ni site, Ni is bonded to six equivalent Ni and five equivalent Ga atoms to form a mixture of distorted face and corner-sharing NiGa5Ni6 trigonal bipyramids. There are three shorter (2.34 Å) and two longer (2.51 Å) Ni–Ga bond lengths. Ga is bonded in a 11-coordinate geometry to eleven Ni atoms.
DOI: 10.17188/1275997
title: Materials Data on Tm(GeRu)2 by Materials Project

description: Tm(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Tm–Ru bond lengths are 3.25 Å. All Tm–Ge bond lengths are 3.27 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.54 Å.