cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205602
title: Materials Data on Pr3OsO7 by Materials Project

description: Pr3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.77 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Pr–O bond distances ranging from 2.33–2.61 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (1.99 Å) and two longer (2.01 Å) Os–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Os5+ atom.
DOI: 10.17188/1205604
title: Materials Data on Sr3MoN4 by Materials Project

description: Sr3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, and edges with two equivalent MoN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.58–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.14 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids and edges with two equivalent SrN6 pentagonal pyramids. There is one shorter (1.87 Å) and three longer (1.89 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing NSr4Mo square pyramids. In the third N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of edge and corner-sharing NSr4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Mo6+ atom.
DOI: 10.17188/1205605
title: Materials Data on RbBO2 by Materials Project

description: RbBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing RbO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.09 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms.
DOI: 10.17188/1205606
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Na–O bond lengths are 2.84 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1205607
title: Materials Data on K2Ta3Cl9 by Materials Project

description: K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.
DOI: 10.17188/1205608
title: Materials Data on EuIBr by Materials Project

description: EuIBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Br1- atoms. There are a spread of Eu–I bond distances ranging from 3.52–3.57 Å. There are a spread of Eu–Br bond distances ranging from 3.14–3.21 Å. I1- is bonded in a 5-coordinate geometry to five equivalent Eu2+ atoms. Br1- is bonded to four equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing BrEu4 tetrahedra.
DOI: 10.17188/1205609
title: Materials Data on Na3YCl6 by Materials Project

description: Na3YCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Cl bond distances ranging from 2.76–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.35 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Cl bond distances ranging from 2.64–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Y3+ atom.
DOI: 10.17188/1205610
title: Materials Data on K2TaCl6 by Materials Project

description: K2TaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent TaCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Ta4+ is bonded to six equivalent Cl1- atoms to form TaCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Ta–Cl bond lengths are 2.42 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta4+ atom.
DOI: 10.17188/1205611
title: Materials Data on Ce(Al5Ru)2 by Materials Project

description: CeRu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Ce–Ru bond lengths are 3.48 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.66 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, two equivalent Ru, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.08 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Ru, and two equivalent Al atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms.
DOI: 10.17188/1205612
title: Materials Data on LiClO2 by Materials Project

description: LiO2Cl crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of two LiO2Cl sheets oriented in the (0, 0, 1) direction. Li is bonded to four equivalent O atoms to form corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 2.00 Å. O is bonded in a trigonal planar geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1205613
title: Materials Data on KClO2 by Materials Project

description: KCl(OO1) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.86 Å) and four longer (3.15 Å) K–O bond lengths. O is bonded in a 5-coordinate geometry to four equivalent K and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1205614
title: Materials Data on Gd2B4O9 by Materials Project

description: Gd2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.73 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two B3+ atoms.
DOI: 10.17188/1205615
title: Materials Data on Na2S2O5 by Materials Project

description: Na2S2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the third S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S4+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom.
DOI: 10.17188/1205617
title: Materials Data on H30S2O21 by Materials Project

description: H9O4H7O3(H7SO7)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two hydrogen tetrahydrate molecules, two H7O3 clusters, and four H7SO7 clusters. In each H7O3 cluster, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In each H7SO7 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.31 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1205618
title: Materials Data on Zr2Sb by Materials Project

description: Zr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Zr and four equivalent Sb atoms. All Zr–Zr bond lengths are 2.93 Å. All Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb5 square pyramids. There are one shorter (2.94 Å) and four longer (2.99 Å) Zr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1205619
title: Materials Data on Na8SnSb4 by Materials Project

description: Na8SnSb4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Sb3- atoms to form distorted NaSb6 octahedra that share corners with eighteen equivalent NaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, faces with two equivalent SnSb4 tetrahedra, and faces with six equivalent NaSb4 tetrahedra. All Na–Sb bond lengths are 3.54 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Sb3- atoms to form distorted NaSb4 tetrahedra that share corners with six equivalent NaSb6 octahedra, corners with two equivalent SnSb4 tetrahedra, corners with twelve equivalent NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with four equivalent NaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are two shorter (3.23 Å) and two longer (3.34 Å) Na–Sb bond lengths. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with twelve equivalent NaSb4 tetrahedra, edges with six equivalent NaSb4 tetrahedra, and faces with four equivalent NaSb6 octahedra. All Sn–Sb bond lengths are 2.88 Å. Sb3- is bonded in a 10-coordinate geometry to nine Na1+ and one Sn4+ atom.
DOI: 10.17188/1205620
title: Materials Data on SmPd by Materials Project

description: SmPd is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.99–3.07 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Sm atoms.
DOI: 10.17188/1205621
title: Materials Data on Nb21S8 by Materials Project

description: Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Nb atoms.
DOI: 10.17188/1205622
title: Materials Data on Hf6CoBi2 by Materials Project

description: Hf6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Hf–Co bond length is 3.05 Å. All Hf–Bi bond lengths are 3.04 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Bi bond lengths are 3.09 Å. Co is bonded in a 9-coordinate geometry to nine Hf atoms. Bi is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1205623
title: Materials Data on Er5Sn3 by Materials Project

description: Er5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.06–3.54 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Er–Sn bond lengths are 3.18 Å. Sn is bonded in a 9-coordinate geometry to nine Er atoms.