cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191540
title: Materials Data on Ag3O4 by Materials Project

description: Ag3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag+2.67+ sites. In the first Ag+2.67+ site, Ag+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.07 Å) and three longer (2.09 Å) Ag–O bond lengths. In the second Ag+2.67+ site, Ag+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ag+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ag+2.67+ atoms.
DOI: 10.17188/1191541
title: Materials Data on Ba(Cu2As)2 by Materials Project

description: Ba(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form edge-sharing BaAs6 octahedra. All Ba–As bond lengths are 3.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.79 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Ba2+ and seven Cu1+ atoms.
DOI: 10.17188/1191542
title: Materials Data on CuSiO3 by Materials Project

description: CuSiO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuSiO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom.
DOI: 10.17188/1191543
title: Materials Data on KLi3Zr2(Si2O5)6 by Materials Project

description: KLi3Zr2(Si2O5)6 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.10 Å. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. All Li–O bond lengths are 1.98 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1191544
title: Materials Data on Ho2Cu(GeO3)4 by Materials Project

description: Ho2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, edges with two equivalent HoO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.24–2.57 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HoO7 pentagonal bipyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1191545
title: Materials Data on Er2Cu(GeO3)4 by Materials Project

description: Er2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, edges with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.55 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ErO7 pentagonal bipyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one ErO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1191546
title: Materials Data on NbAu2 by Materials Project

description: NbAu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb2+ is bonded to twelve equivalent Au1- atoms to form a mixture of edge and face-sharing NbAu12 cuboctahedra. All Nb–Au bond lengths are 3.05 Å. Au1- is bonded in a 11-coordinate geometry to six equivalent Nb2+ and five equivalent Au1- atoms. There are three shorter (2.72 Å) and two longer (2.77 Å) Au–Au bond lengths.
DOI: 10.17188/1191547
title: Materials Data on AgAuF4 by Materials Project

description: AuAgF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.99 Å. Ag1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ag–F bond lengths are 2.56 Å. F1- is bonded in a distorted trigonal planar geometry to one Au3+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1191549
title: Materials Data on Yb(Ni2P)2 by Materials Project

description: YbNi4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing YbP6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.78 Å) and four longer (2.85 Å) Yb–P bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six equivalent Ni1+ atoms.
DOI: 10.17188/1191550
title: Materials Data on YbCu5 by Materials Project

description: YbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.87 Å) and twelve longer (3.22 Å) Yb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å.
DOI: 10.17188/1191551
title: Materials Data on ZrHg3 by Materials Project

description: ZrHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Hg atoms to form ZrHg12 cuboctahedra that share corners with twelve equivalent ZrHg12 cuboctahedra, edges with twenty-four equivalent HgZr4Hg8 cuboctahedra, faces with six equivalent ZrHg12 cuboctahedra, and faces with twelve equivalent HgZr4Hg8 cuboctahedra. All Zr–Hg bond lengths are 3.15 Å. Hg is bonded to four equivalent Zr and eight equivalent Hg atoms to form distorted HgZr4Hg8 cuboctahedra that share corners with twelve equivalent HgZr4Hg8 cuboctahedra, edges with eight equivalent ZrHg12 cuboctahedra, edges with sixteen equivalent HgZr4Hg8 cuboctahedra, faces with four equivalent ZrHg12 cuboctahedra, and faces with fourteen equivalent HgZr4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.15 Å.
DOI: 10.17188/1191552
title: Materials Data on Ce3Co29(Si2B5)2 by Materials Project

description: Ce3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.20 Å. There are seven inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.68 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- atom. The Co–B bond length is 2.78 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.10 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.14 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.32 Å. In the seventh Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.14 Å. The Co–Si bond length is 2.34 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to nine Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. Si4- is bonded to three Ce3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiCe3Co9 cuboctahedra.
DOI: 10.17188/1191553
title: Materials Data on Pr3Co29(Si2B5)2 by Materials Project

description: CoPr3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Pr3Co28(B5Si2)2 framework. In the Pr3Co28(B5Si2)2 framework, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.22 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.26 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.10 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.36 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.70 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Pr3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, corner, and face-sharing SiPr3Co9 cuboctahedra.
DOI: 10.17188/1191554
title: Materials Data on Nd3Co29(Si2B5)2 by Materials Project

description: CoNd3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Nd3Co28(B5Si2)2 framework. In the Nd3Co28(B5Si2)2 framework, there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Nd–Si bond lengths are 3.21 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Nd–Si bond lengths are 3.26 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.34 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.10 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.57 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.36 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.69 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Nd3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, corner, and face-sharing SiNd3Co9 cuboctahedra.
DOI: 10.17188/1191555
title: Materials Data on Sm3Co29(Si2B5)2 by Materials Project

description: CoSm3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Sm3Co28(B5Si2)2 framework. In the Sm3Co28(B5Si2)2 framework, there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.67 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Sm3+ and nine Co+1.28+ atoms to form a mixture of distorted corner, edge, and face-sharing SiSm3Co9 cuboctahedra.
DOI: 10.17188/1191556
title: Materials Data on Tb3Co29(Si2B5)2 by Materials Project

description: CoTb3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tb3Co28(B5Si2)2 framework. In the Tb3Co28(B5Si2)2 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.19 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.55 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.66 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Tb3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiTb3Co9 cuboctahedra.
DOI: 10.17188/1191557
title: Materials Data on Cr3Ir by Materials Project

description: Cr3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ir atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Ir bond lengths are 2.60 Å. Ir is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing IrCr12 cuboctahedra.