cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275398
title: Materials Data on Na2Ti3Cl8 by Materials Project

description: Na2Ti3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m 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 distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.78 Å) and three longer (2.83 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.75 Å) and three longer (2.85 Å) Na–Cl bond lengths. Ti2+ is bonded to six Cl1- atoms to form distorted TiCl6 octahedra that share corners with four NaCl6 pentagonal pyramids, edges with four equivalent TiCl6 octahedra, and edges with two NaCl6 pentagonal pyramids. There are a spread of Ti–Cl bond distances ranging from 2.39–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Na1+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing ClNa2Ti2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two equivalent Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ti2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti2+ atoms.
DOI: 10.17188/1275399
title: Materials Data on ZrRu2 by Materials Project

description: Ru2Zr is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Zr–Ru bond distances ranging from 3.04–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Zr and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuZr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.65 Å. In the second Ru site, Ru is bonded to six equivalent Zr and six Ru atoms to form a mixture of corner, edge, and face-sharing RuZr6Ru6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.68 Å) Ru–Ru bond lengths.
DOI: 10.17188/1275400
title: Materials Data on DyAl3 by Materials Project

description: Al3Dy crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, corners with twelve equivalent AlDy4Al8 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight DyAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with twelve equivalent DyAl12 cuboctahedra, edges with twelve equivalent AlDy4Al8 cuboctahedra, faces with six equivalent DyAl12 cuboctahedra, and faces with six equivalent AlDy4Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.07 Å) Dy–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with fourteen equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with six equivalent AlDy4Al8 cuboctahedra. All Al–Al bond lengths are 3.06 Å.
DOI: 10.17188/1275401
title: Materials Data on Ni2PdSe2 by Materials Project

description: PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.60 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. In the third Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.70 Å. Ni1+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Pd2+ and four equivalent Ni1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1275402
title: Materials Data on Cs3Au2Br11 by Materials Project

description: Cs3Au2Br11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.
DOI: 10.17188/1275403
title: Materials Data on Nb2C by Materials Project

description: Nb2C is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) Nb–C bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. There are two shorter (2.19 Å) and one longer (2.22 Å) Nb–C bond lengths. C4- is bonded to six Nb2+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1275404
title: Materials Data on Na15SnGe8P by Materials Project

description: Na15Ge8SnP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four Ge and one P atom. There are a spread of Na–Ge bond distances ranging from 3.02–3.26 Å. The Na–P bond length is 2.89 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to two equivalent Sn, two Ge, and one P atom. Both Na–Sn bond lengths are 3.72 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Na–Ge bond lengths. The Na–P bond length is 2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to two equivalent Sn and four Ge atoms. Both Na–Sn bond lengths are 3.52 Å. There are a spread of Na–Ge bond distances ranging from 3.35–3.44 Å. In the fourth Na site, Na is bonded to one Sn, two equivalent Ge, and one P atom to form corner-sharing NaSnGe2P tetrahedra. The Na–Sn bond length is 3.25 Å. Both Na–Ge bond lengths are 3.22 Å. The Na–P bond length is 3.03 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to one Sn and five Ge atoms. The Na–Sn bond length is 3.75 Å. There are a spread of Na–Ge bond distances ranging from 3.16–3.40 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to four equivalent Ge and one P atom. All Na–Ge bond lengths are 3.13 Å. The Na–P bond length is 2.89 Å. Sn is bonded in a 2-coordinate geometry to fourteen Na atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight Na and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to seven Na and three Ge atoms. The Ge–Ge bond length is 2.56 Å. P is bonded in a 9-coordinate geometry to nine Na atoms.
DOI: 10.17188/1275405
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of four CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275406
title: Materials Data on Tb2InGe2 by Materials Project

description: Tb2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Tb–In bond lengths are 3.46 Å. There are two shorter (2.98 Å) and four longer (3.10 Å) Tb–Ge bond lengths. In is bonded to eight equivalent Tb and four equivalent Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. All In–Ge bond lengths are 2.96 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1275407
title: Materials Data on NdTe by Materials Project

description: NdTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing NdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Te bond lengths are 3.18 Å. Te2- is bonded to six equivalent Nd2+ atoms to form a mixture of edge and corner-sharing TeNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275408
title: Materials Data on Sr2Cu3O5 by Materials Project

description: Sr2Cu3O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.63 Å) and two longer (2.74 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 2–65°.
DOI: 10.17188/1275409
title: Materials Data on K3Mo2Br9 by Materials Project

description: K3Mo2Br9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are three shorter (3.41 Å) and six longer (3.74 Å) K–Br bond lengths. Mo3+ is bonded to six Br1- atoms to form face-sharing MoBr6 octahedra. There are three shorter (2.59 Å) and three longer (2.62 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1275410
title: Materials Data on Al6Fe by Materials Project

description: Al6Fe crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Fe is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.90 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Fe and four equivalent Al atoms. In the third Al site, Al is bonded in a 1-coordinate geometry to one Fe and four equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and four equivalent Al atoms.
DOI: 10.17188/1275411
title: Materials Data on C by Materials Project

description: C crystallizes in the cubic Im-3m space group. The structure is three-dimensional. C is bonded in a rectangular see-saw-like geometry to four equivalent C atoms. There is one shorter (1.48 Å) and three longer (1.59 Å) C–C bond length.
DOI: 10.17188/1275412
title: Materials Data on SmOs2 by Materials Project

description: SmOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Sm–Os bond distances ranging from 3.14–3.21 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. All Os–Os bond lengths are 2.76 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Sm3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsSm6Os6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Os–Os bond lengths.
DOI: 10.17188/1275413
title: Materials Data on Np(MnSi)2 by Materials Project

description: NpMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.01 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1275414
title: Materials Data on YbSbPt by Materials Project

description: YbPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted face and corner-sharing YbSb6Pt4 tetrahedra. All Yb–Pt bond lengths are 2.87 Å. All Yb–Sb bond lengths are 3.32 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.87 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Yb3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1275415
title: Materials Data on Ho4InRh by Materials Project

description: Ho4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Ho–Rh bond lengths are 3.47 Å. Both Ho–In bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Ho–Rh bond lengths are 2.82 Å. All Ho–In bond lengths are 3.43 Å. In the third Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Ho–Rh bond lengths are 2.81 Å. Both Ho–In bond lengths are 3.48 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms. In is bonded in a 12-coordinate geometry to nine Ho and three equivalent In atoms. All In–In bond lengths are 3.18 Å.
DOI: 10.17188/1275417
title: Materials Data on Ce3Pb by Materials Project

description: Ce3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Ce–Pb bond lengths are 3.43 Å. Pb is bonded to twelve equivalent Ce atoms to form a mixture of face and corner-sharing PbCe12 cuboctahedra.
DOI: 10.17188/1275418
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275427
title: Materials Data on Ti6Tl5AgSe27 by Materials Project

description: Ti6AgTl5Se27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.73 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–Se bond distances ranging from 2.54–2.78 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.87 Å) and three longer (2.90 Å) Ag–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.73 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–4.02 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to two Ti4+ and four Tl1+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and one Tl1+ atom. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and two Tl1+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom.
DOI: 10.17188/1275428
title: Materials Data on Ho5Co2Bi by Materials Project

description: Ho5Co2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Co and two equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing HoCo3Bi2 square pyramids. There are one shorter (2.83 Å) and two longer (2.86 Å) Ho–Co bond lengths. Both Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and two equivalent Bi atoms. All Ho–Co bond lengths are 2.93 Å. Both Ho–Bi bond lengths are 3.55 Å. Co is bonded in a 8-coordinate geometry to eight Ho atoms. Bi is bonded in a 10-coordinate geometry to ten Ho atoms.