cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262548
title: Materials Data on Al3(Ni10B3)2 by Materials Project

description: Ni20Al3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to nine Ni, three Al, and two equivalent B atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.61 Å. There are one shorter (2.50 Å) and two longer (2.88 Å) Ni–Al bond lengths. Both Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded to six equivalent Ni, one Al, and three equivalent B atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi12 cuboctahedra, edges with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi16 tetrahedra, a faceface with one AlNi16 tetrahedra, and faces with six equivalent NiAlNi6B3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent NiAlNi6B3 tetrahedra and faces with eight equivalent AlNi16 tetrahedra. In the second Al site, Al is bonded to sixteen Ni atoms to form distorted AlNi16 tetrahedra that share edges with six equivalent AlNi16 tetrahedra, edges with twelve equivalent NiAlNi6B3 tetrahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with four equivalent NiAlNi6B3 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1262549
title: Materials Data on Al(Ni10B7)2 by Materials Project

description: Ni20AlB14 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four aluminum molecules and one Ni10B7 framework. In the Ni10B7 framework, there are two inequivalent Ni+1.95+ sites. In the first Ni+1.95+ site, Ni+1.95+ is bonded in a 6-coordinate geometry to six B3- atoms. There are three shorter (2.13 Å) and three longer (2.26 Å) Ni–B bond lengths. In the second Ni+1.95+ site, Ni+1.95+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.95+ and three equivalent B3- atoms. All B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to eight Ni+1.95+ atoms.
DOI: 10.17188/1262550
title: Materials Data on SmGePt by Materials Project

description: SmPtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Sm–Pt bond distances ranging from 2.99–3.21 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) Sm–Pt bond lengths. All Sm–Ge bond lengths are 3.23 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.26 Å) and two longer (3.27 Å) Sm–Pt bond lengths. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Sm, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.14 Å. There are two shorter (2.58 Å) and one longer (2.60 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.59–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm and four Pt atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three Pt, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1262551
title: Materials Data on PrGePt by Materials Project

description: PrPtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.03–3.25 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.32 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.17 Å) and four longer (3.21 Å) Pr–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.29 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.31 Å) and two longer (3.32 Å) Pr–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.17 Å) Pr–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Pr, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.21 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.94 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pt atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å.
DOI: 10.17188/1262552
title: Materials Data on Sc7BCl12 by Materials Project

description: Sc7BCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to one B3- and five Cl1- atoms to form ScBCl5 octahedra that share corners with three equivalent ScBCl5 octahedra and edges with six ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–B bond length is 2.34 Å. There are a spread of Sc–Cl bond distances ranging from 2.56–2.79 Å. B3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms.
DOI: 10.17188/1262553
title: Materials Data on Rb4SnSb6 by Materials Project

description: Rb4SnSb6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in an octahedral geometry to six Sb1- atoms. There are three shorter (3.69 Å) and three longer (3.90 Å) Rb–Sb bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.76–4.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.75–4.03 Å. In the fifth Rb1+ site, Rb1+ is bonded in an octahedral geometry to six equivalent Sb1- atoms. All Rb–Sb bond lengths are 3.97 Å. In the sixth Rb1+ site, Rb1+ is bonded to six equivalent Sb1- atoms to form RbSb6 octahedra that share corners with six equivalent SbRb5SnSb pentagonal bipyramids. All Rb–Sb bond lengths are 3.95 Å. In the seventh Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent Sb1- atoms. All Rb–Sb bond lengths are 3.79 Å. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three Sb1- atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Sn–Sb bond lengths. There are six inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to five Rb1+, one Sn2+, and one Sb1- atom to form distorted SbRb5SnSb pentagonal bipyramids that share a cornercorner with one RbSb6 octahedra, corners with two equivalent SbRb5SnSb pentagonal bipyramids, and edges with two equivalent SbRb5SnSb pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. The Sb–Sb bond length is 2.79 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Sb1- atom. The Sb–Sb bond length is 2.79 Å. In the third Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four Rb1+ and three Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the fourth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three Rb1+ and three Sb1- atoms. There are one shorter (2.79 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fifth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three Rb1+ and three Sb1- atoms. In the sixth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Sb1- atom.
DOI: 10.17188/1262554
title: Materials Data on KP4N7 by Materials Project

description: KP4N7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.74 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1262555
title: Materials Data on RbP4N7 by Materials Project

description: RbP4N7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to thirteen N3- atoms. There are a spread of Rb–N bond distances ranging from 2.98–3.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.75 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Rb1+ and three P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms.
DOI: 10.17188/1262556
title: Materials Data on PH8BrN4 by Materials Project

description: P(NH2)4Br crystallizes in the tetragonal P4/nbm space group. The structure is zero-dimensional and consists of eight ammonia molecules, two hydrobromic acid molecules, and two phosphine molecules.
DOI: 10.17188/1262557
title: Materials Data on Ta4BTe8 by Materials Project

description: Ta4BTe8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of two boron molecules and one TaTe2 framework. In the TaTe2 framework, there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.77–2.90 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.79–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta+3.25+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.25+ and one Te2- atom.
DOI: 10.17188/1262558
title: Materials Data on Na6MnS4 by Materials Project

description: Na6MnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.20 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.94 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom.
DOI: 10.17188/1262559
title: Materials Data on Ce(PRh)2 by Materials Project

description: Ce(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.19 Å) and four longer (3.21 Å) Ce–Rh bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Ce–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five P atoms. There are four shorter (2.35 Å) and one longer (2.36 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent P atoms. All Rh–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.
DOI: 10.17188/1262560
title: Materials Data on V2Cu2O7 by Materials Project

description: Cu2V2O7 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom.
DOI: 10.17188/1262561
title: Materials Data on NiAs2 by Materials Project

description: NiAs2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with ten equivalent NiAs6 octahedra, corners with six AsNi3As tetrahedra, and an edgeedge with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra and corners with fifteen AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. The As–As bond length is 2.49 Å. In the second As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–84°.
DOI: 10.17188/1262562
title: Materials Data on CoAsSe by Materials Project

description: CoAsSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form CoAs3Se3 octahedra that share corners with ten equivalent CoAs3Se3 octahedra, corners with three equivalent AsCo3Se tetrahedra, corners with three equivalent SeCo3As tetrahedra, and an edgeedge with one CoAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are two shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are one shorter (2.38 Å) and two longer (2.43 Å) Co–Se bond lengths. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with four equivalent AsCo3Se tetrahedra, corners with nine equivalent SeCo3As tetrahedra, and an edgeedge with one AsCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The As–Se bond length is 2.50 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–81°.
DOI: 10.17188/1262563
title: Materials Data on Ce2Sc3Si4 by Materials Project

description: Ce2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce+3.50+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ce–Si bond distances ranging from 2.96–3.36 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent CeSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent CeSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.83–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent CeSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce+3.50+, six Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1262564
title: Materials Data on Nd(Re2Si)2 by Materials Project

description: Nd(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Nd–Re bond distances ranging from 3.32–3.48 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to two equivalent Nd, eight Re, and two equivalent Si atoms to form distorted ReNd2Re8Si2 cuboctahedra that share corners with five equivalent ReNd3Re6Si3 cuboctahedra, edges with seven ReNd2Re8Si2 cuboctahedra, and faces with five ReNd2Re8Si2 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.59–2.98 Å. Both Re–Si bond lengths are 2.55 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Nd, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.60–2.79 Å. There are one shorter (2.50 Å) and two longer (2.58 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Nd, eight Re, and three Si atoms. There are one shorter (2.74 Å) and two longer (2.86 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.07 Å. In the fourth Re site, Re is bonded to three equivalent Nd, six Re, and three equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ReNd3Re6Si3 cuboctahedra. There are one shorter (2.45 Å) and two longer (2.57 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, five Re, and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Nd and six Re atoms.
DOI: 10.17188/1262565
title: Materials Data on Sr(CuSb)2 by Materials Project

description: SrCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.43 Å) and four longer (3.67 Å) Sr–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.57 Å) and four longer (2.72 Å) Cu–Sb bond lengths. In the second Cu2+ site, Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Cu2+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted face and edge-sharing SbSr4Cu4 tetrahedra.