cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266375
title: Materials Data on Hg9(PO4)4 by Materials Project

description: Hg9(PO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.53 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P+3.50+ atom.
DOI: 10.17188/1266376
title: Materials Data on Tl3B3Se10 by Materials Project

description: Tl3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.61 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.20- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–3.78 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.09 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to four Tl1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.
DOI: 10.17188/1266377
title: Materials Data on Rb4H6C2O9 by Materials Project

description: Rb4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.12 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one C4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.
DOI: 10.17188/1266378
title: Materials Data on CdAgSb by Materials Project

description: AgCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent Sb3- atoms. All Ag–Cd bond lengths are 2.90 Å. All Ag–Sb bond lengths are 2.90 Å. Cd2+ is bonded in a 4-coordinate geometry to four equivalent Ag1+ and six equivalent Sb3- atoms. All Cd–Sb bond lengths are 3.35 Å. Sb3- is bonded in a 10-coordinate geometry to four equivalent Ag1+ and six equivalent Cd2+ atoms.
DOI: 10.17188/1266379
title: Materials Data on Rb4Ti3S14 by Materials Project

description: Rb4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.96 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.68 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fourth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Ti4+, and one S+1.14- atom.
DOI: 10.17188/1266380
title: Materials Data on Cs8Ta6O19 by Materials Project

description: Cs8Ta6O19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.42 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.39 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.84–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in an octahedral geometry to six Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta5+ atom.
DOI: 10.17188/1266383
title: Materials Data on K2LaP2Se7 by Materials Project

description: K2LaP2Se7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.72 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.81 Å. La2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one La2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La2+, and one P5+ atom.
DOI: 10.17188/1266384
title: Materials Data on K3La(PSe4)2 by Materials Project

description: K3La(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.95 Å. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to five K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SeK4P square pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom.
DOI: 10.17188/1266385
title: Materials Data on K2LaP2S7 by Materials Project

description: K2LaP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.81 Å. La2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one La2+, and one P5+ atom.
DOI: 10.17188/1266386
title: Materials Data on Sr2GeO4 by Materials Project

description: Sr2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.87 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Sr2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OSr4Ge trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom.
DOI: 10.17188/1266387
title: Materials Data on Na4Al3(SiO4)3 by Materials Project

description: Na4Al3(SiO4)3 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Na–O bond lengths are 2.37 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom.
DOI: 10.17188/1266388
title: Materials Data on CrPS4 by Materials Project

description: CrPS4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPS4 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.47 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.
DOI: 10.17188/1266389
title: Materials Data on Cs4PbO4 by Materials Project

description: Cs4PbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four equivalent PbO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.88–2.99 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.63 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four equivalent CsO4 trigonal pyramids. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–46°.
DOI: 10.17188/1266391
title: Materials Data on BaCu2Ge2O7 by Materials Project

description: BaCu2Ge2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. Ge4+ is bonded to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1266393
title: Materials Data on TbRh3C by Materials Project

description: TbRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Rh atoms to form TbRh12 cuboctahedra that share corners with twelve equivalent TbRh12 cuboctahedra, faces with six equivalent TbRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Tb–Rh bond lengths are 2.96 Å. Rh is bonded to four equivalent Tb and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhTb4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.10 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent TbRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1266394
title: Materials Data on SbPd2 by Materials Project

description: SbPd2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.87 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.67–2.72 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Pd atoms.