cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201797
title: Materials Data on Pb7(ClF6)2 by Materials Project

description: Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and five F1- atoms. Both Pb–Cl bond lengths are 3.18 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Pb–Cl bond lengths are 3.30 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.54 Å) and six longer (2.75 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded to four Pb2+ and two equivalent Cl1- atoms to form a mixture of edge, corner, and face-sharing FPb4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Cl1- atom to form a mixture of distorted edge, corner, and face-sharing FPb4Cl tetrahedra.
DOI: 10.17188/1201799
title: Materials Data on K2Zr7Cl18 by Materials Project

description: K2Zr7Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent ZrCl6 octahedra, corners with six equivalent ZrCl5 square pyramids, edges with three equivalent KCl12 cuboctahedra, edges with three equivalent ZrCl5 square pyramids, and faces with three equivalent ZrCl5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of K–Cl bond distances ranging from 3.57–3.78 Å. There are two inequivalent Zr+2.29+ sites. In the first Zr+2.29+ site, Zr+2.29+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share corners with six equivalent KCl12 cuboctahedra and corners with six equivalent ZrCl5 square pyramids. All Zr–Cl bond lengths are 2.52 Å. In the second Zr+2.29+ site, Zr+2.29+ is bonded to five Cl1- atoms to form ZrCl5 square pyramids that share corners with two equivalent KCl12 cuboctahedra, a cornercorner with one ZrCl6 octahedra, corners with four equivalent ZrCl5 square pyramids, an edgeedge with one KCl12 cuboctahedra, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Cl bond distances ranging from 2.56–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Zr+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.29+ atoms.
DOI: 10.17188/1201800
title: Materials Data on Li8Pb3 by Materials Project

description: Li8Pb3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li8Pb3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Pb atoms to form distorted LiLi3Pb4 tetrahedra that share corners with four LiLi3Pb4 tetrahedra, edges with nine LiLi3Pb4 tetrahedra, and faces with three equivalent LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. There are one shorter (2.86 Å) and three longer (2.92 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 3.04 Å. All Li–Pb bond lengths are 2.98 Å. In the third Li site, Li is bonded to four equivalent Li and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.93 Å) Li–Li bond lengths. There are three shorter (2.90 Å) and one longer (2.91 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Pb atoms. There are a spread of Li–Pb bond distances ranging from 3.34–3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to ten Li atoms. In the second Pb site, Pb is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1201801
title: Materials Data on Be(PO3)2 by Materials Project

description: Be(PO3)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Be–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1201802
title: Materials Data on Cu5(PO5)2 by Materials Project

description: Cu5(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.66 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.06 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.
DOI: 10.17188/1201803
title: Materials Data on Ho6Fe23 by Materials Project

description: Ho6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.89–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.91 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the third Fe site, Fe is bonded to four equivalent Ho and eight Fe atoms to form a mixture of face and corner-sharing FeHo4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Ho and nine Fe atoms. All Fe–Fe bond lengths are 2.53 Å.
DOI: 10.17188/1201804
title: Materials Data on CsB9H14 by Materials Project

description: CsB7H12(BH)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four boranediylradical molecules and two CsB7H12 ribbons oriented in the (1, 0, 0) direction. In each CsB7H12 ribbon, Cs1+ is bonded in a 1-coordinate geometry to six H1+ atoms. There are a spread of Cs–H bond distances ranging from 2.90–3.24 Å. There are seven inequivalent B+1.67- sites. In the first B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the second B+1.67- site, B+1.67- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. Both B–H bond lengths are 1.21 Å. In the third B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.30 Å) B–H bond length. In the fourth B+1.67- site, B+1.67- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.37 Å. In the fifth B+1.67- site, B+1.67- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.20 Å) and one longer (1.38 Å) B–H bond length. In the sixth B+1.67- site, B+1.67- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the seventh B+1.67- site, B+1.67- is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.67- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms. In the eighth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.67- atom. In the twelfth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.67- atoms.
DOI: 10.17188/1201805
title: Materials Data on As4(Pb3S5)3 by Materials Project

description: As4(Pb3S5)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom.
DOI: 10.17188/1201806
title: Materials Data on K2ReF8 by Materials Project

description: K2ReF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.10 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.23 Å. Re6+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Re–F bond distances ranging from 1.95–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Re6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three K1+ and one Re6+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Re6+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Re6+ atom.
DOI: 10.17188/1201807
title: Materials Data on KIn2F7 by Materials Project

description: KIn2F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.80–2.85 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.89–3.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.13–2.22 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent In3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent In3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms.
DOI: 10.17188/1201808
title: Materials Data on TbNi2 by Materials Project

description: TbNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tb–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiTb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å.
DOI: 10.17188/1201809
title: Materials Data on Nb6C5 by Materials Project

description: Nb6C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NbC5 square pyramids. There are a spread of Nb–C bond distances ranging from 2.12–2.25 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NbC5 square pyramids. There are a spread of Nb–C bond distances ranging from 2.15–2.29 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the third C4- site, C4- is bonded to six Nb+3.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.
DOI: 10.17188/1201810
title: Materials Data on Cd3(PO4)2 by Materials Project

description: Cd3(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.64 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.
DOI: 10.17188/1201811
title: Materials Data on Ho6(Ga3Co)7 by Materials Project

description: Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.
DOI: 10.17188/1201812
title: Materials Data on ZrAs2 by Materials Project

description: ZrAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Zr–As bond distances ranging from 2.80–3.00 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four As2- atoms. There are two shorter (2.61 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Zr4+ and two equivalent As2- atoms.
DOI: 10.17188/1201813
title: Materials Data on Bi4Se3 by Materials Project

description: Bi4Se3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi+1.50+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.50+ atoms.