cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276200
title: Materials Data on Mg3Al8FeSi6 by Materials Project

description: Al8Mg3FeSi6 is delta Molybdenum Boride-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to five Al and two equivalent Si atoms. There are one shorter (2.91 Å) and four longer (2.96 Å) Mg–Al bond lengths. Both Mg–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Si atoms. All Fe–Al bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.41 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent Si atoms. All Al–Al bond lengths are 2.72 Å. All Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Fe, four equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 7-coordinate geometry to one Mg, one Fe, and five Al atoms.
DOI: 10.17188/1276201
title: Materials Data on Nb3Ge by Materials Project

description: Nb3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to eight equivalent Nb and four equivalent Ge atoms to form distorted NbNb8Ge4 cuboctahedra that share corners with twelve equivalent NbNb8Ge4 cuboctahedra, edges with eight equivalent GeNb12 cuboctahedra, edges with sixteen equivalent NbNb8Ge4 cuboctahedra, faces with four equivalent GeNb12 cuboctahedra, and faces with fourteen equivalent NbNb8Ge4 cuboctahedra. All Nb–Nb bond lengths are 2.91 Å. All Nb–Ge bond lengths are 2.91 Å. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share corners with twelve equivalent GeNb12 cuboctahedra, edges with twenty-four equivalent NbNb8Ge4 cuboctahedra, faces with six equivalent GeNb12 cuboctahedra, and faces with twelve equivalent NbNb8Ge4 cuboctahedra.
DOI: 10.17188/1276203
title: Materials Data on CNCl by Materials Project

description: CNCl is alpha As structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,4,6-trichloro-1,3,5-triazin-1-ium molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1276204
title: Materials Data on Nd3AlC by Materials Project

description: Nd3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Nd–Al bond lengths are 3.61 Å. Both Nd–C bond lengths are 2.55 Å. Al is bonded to twelve equivalent Nd atoms to form AlNd12 cuboctahedra that share corners with twelve equivalent AlNd12 cuboctahedra, faces with six equivalent AlNd12 cuboctahedra, and faces with eight equivalent CNd6 octahedra. C is bonded to six equivalent Nd atoms to form CNd6 octahedra that share corners with six equivalent CNd6 octahedra and faces with eight equivalent AlNd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276205
title: Materials Data on Tb4Ga12Pd by Materials Project

description: Tb4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Tb–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tb, one Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Tb and eight Ga atoms. All Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1276206
title: Materials Data on PrCo3 by Materials Project

description: PrCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.97–3.24 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.23 Å) Pr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Pr and seven Co atoms to form CoPr5Co7 cuboctahedra that share corners with seventeen CoPr6Co6 cuboctahedra, edges with eight equivalent CoPr5Co7 cuboctahedra, and faces with fourteen CoPr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.64 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra.
DOI: 10.17188/1276207
title: Materials Data on ThBi2 by Materials Project

description: Bi2Th crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Th–Bi bond distances ranging from 3.32–3.47 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å. In the second Bi site, Bi is bonded to five equivalent Th atoms to form a mixture of distorted corner and edge-sharing BiTh5 trigonal bipyramids.
DOI: 10.17188/1276208
title: Materials Data on La4Pb3 by Materials Project

description: La4Pb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.31 Å) and three longer (3.57 Å) La–Pb bond lengths. Pb is bonded to eight equivalent La atoms to form a mixture of distorted corner, edge, and face-sharing PbLa8 hexagonal bipyramids.
DOI: 10.17188/1276209
title: Materials Data on Ba(CrAs)2 by Materials Project

description: Ba(CrAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.45 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cr2+ atoms.
DOI: 10.17188/1276210
title: Materials Data on InHg6As4Cl7 by Materials Project

description: Hg6InAs4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to two As+1.50- and five Cl1- atoms. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.18–3.49 Å. In1+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All In–Cl bond lengths are 2.56 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to three equivalent Hg2+ and one As+1.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.48 Å. In the second As+1.50- site, As+1.50- is bonded to three equivalent Hg2+ and one As+1.50- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Hg2+ and one In1+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1276211
title: Materials Data on TiGa2 by Materials Project

description: TiGa2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.70–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ti and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi6Ga6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.66–2.93 Å. In the second Ga site, Ga is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.78 Å.
DOI: 10.17188/1276212
title: Materials Data on Cs(CoSe)2 by Materials Project

description: Cs(CoSe)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cs–Se bond lengths are 3.64 Å. Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.36 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1276213
title: Materials Data on Pr3CuGeSe7 by Materials Project

description: Pr3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.40 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom.
DOI: 10.17188/1276214
title: Materials Data on Ba(AsPd)2 by Materials Project

description: BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.
DOI: 10.17188/1276215
title: Materials Data on TmB6 by Materials Project

description: TmB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Tm–B bond lengths are 3.00 Å. B is bonded in a 1-coordinate geometry to four equivalent Tm and five equivalent B atoms. There is one shorter (1.62 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1276216
title: Materials Data on BaSn5 by Materials Project

description: BaSn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to fourteen Sn atoms. There are two shorter (3.59 Å) and twelve longer (3.79 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Ba and four equivalent Sn atoms. There are one shorter (2.98 Å) and three longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1276217
title: Materials Data on Yb3Pt4 by Materials Project

description: Yb3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb+2.67+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Yb–Pt bond distances ranging from 2.83–3.20 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted octahedral geometry to six equivalent Yb+2.67+ atoms. In the second Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven equivalent Yb+2.67+ and three equivalent Pt2- atoms. There are one shorter (2.86 Å) and two longer (2.94 Å) Pt–Pt bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six equivalent Yb+2.67+ atoms.
DOI: 10.17188/1276218
title: Materials Data on YbSbPd by Materials Project

description: YbPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing YbSb6Pd4 tetrahedra. All Yb–Pd bond lengths are 2.87 Å. All Yb–Sb bond lengths are 3.32 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.87 Å. Sb is bonded in a distorted q6 geometry to six equivalent Yb and four equivalent Pd atoms.
DOI: 10.17188/1276219
title: Materials Data on Co2Sn by Materials Project

description: SnCo2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and five equivalent Sn atoms to form a mixture of distorted face and corner-sharing CoCo6Sn5 trigonal bipyramids. All Co–Co bond lengths are 2.79 Å. There are three shorter (2.47 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Co and six equivalent Sn atoms. Both Co–Co bond lengths are 2.62 Å. All Co–Sn bond lengths are 2.79 Å. Sn is bonded in a 11-coordinate geometry to eleven Co atoms.
DOI: 10.17188/1276220
title: Materials Data on Hf(CoSi)2 by Materials Project

description: Hf(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Hf–Si bond lengths are 2.89 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.24 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1276221
title: Materials Data on Fe2NiP by Materials Project

description: Fe2NiP crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five equivalent Ni and two equivalent P atoms. There are a spread of Fe–Ni bond distances ranging from 2.47–2.80 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.59 Å. There are a spread of Fe–P bond distances ranging from 2.26–2.30 Å. Ni is bonded in a 3-coordinate geometry to eight Fe, two equivalent Ni, and three equivalent P atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.37 Å. P is bonded in a 9-coordinate geometry to six Fe and three equivalent Ni atoms.
DOI: 10.17188/1276222
title: Materials Data on CsK2BiCl6 by Materials Project

description: CsK2BiCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–4.00 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.52 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.71–2.75 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi trigonal bipyramids that share corners with two equivalent ClCs2K2Bi square pyramids, a cornercorner with one ClK4Bi trigonal bipyramid, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClCs2K2Bi square pyramid, edges with two equivalent ClK4Bi trigonal bipyramids, and an edgeedge with one ClCsK2Bi trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded to one Cs1+, two K1+, and one Bi3+ atom to form distorted ClCsK2Bi trigonal pyramids that share corners with four equivalent ClCs2K2Bi square pyramids, corners with four equivalent ClK4Bi trigonal bipyramids, a cornercorner with one ClCsK2Bi trigonal pyramid, and an edgeedge with one ClK4Bi trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Cs1+, two K1+, and one Bi3+ atom to form distorted ClCs2K2Bi square pyramids that share corners with two equivalent ClK4Bi trigonal bipyramids, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClK4Bi trigonal bipyramid, and a faceface with one ClCs2K2Bi square pyramid. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom.
DOI: 10.17188/1276223
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of three TiCl3 sheets oriented in the (0, 0, 1) direction. Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1276224
title: Materials Data on InGa2Cl7 by Materials Project

description: InGa2Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four InGa2Cl7 clusters. In1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The In–Cl bond length is 3.18 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one In1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1276225
title: Materials Data on Tb2AlGe3 by Materials Project

description: Tb2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Tb–Al bond lengths are 3.37 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.35 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.07 Å. Al is bonded to two equivalent Tb and four Ge atoms to form distorted AlTb2Ge4 tetrahedra that share corners with two equivalent GeTb4Al3 pentagonal bipyramids and edges with four equivalent AlTb2Ge4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.69 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Tb and three equivalent Al atoms to form distorted GeTb4Al3 pentagonal bipyramids that share corners with two equivalent AlTb2Ge4 tetrahedra and edges with six equivalent GeTb4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, one Al, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1276226
title: Materials Data on Nd(CoAs)2 by Materials Project

description: Nd(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.18 Å. Co+1.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.35 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and four equivalent Co+1.50+ atoms.