cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275566
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with nine CaSi3Br3 octahedra, edges with three equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are three shorter (3.11 Å) and three longer (3.13 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.31 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with three equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and edges with three equivalent CaBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.25 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with three equivalent BrCa6 octahedra, corners with three equivalent BrCa6 pentagonal pyramids, edges with three equivalent BrCa6 octahedra, edges with six equivalent SiCa6 octahedra, and edges with three equivalent BrCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 octahedra, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second Br1- site, Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 octahedra, and a faceface with one BrCa6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1275567
title: Materials Data on Pr(AsPd)2 by Materials Project

description: Pr(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Pr–Pd bond lengths are 3.40 Å. All Pr–As bond lengths are 3.32 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent As atoms. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Pd, and one As atom. The As–As bond length is 2.54 Å.
DOI: 10.17188/1275568
title: Materials Data on ThPd3 by Materials Project

description: ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.
DOI: 10.17188/1275570
title: Materials Data on Ga2Te2Br7 by Materials Project

description: Ga2Te2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ga2Te2Br7 clusters. there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.32–2.49 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.31–2.51 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.36 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ga+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom.
DOI: 10.17188/1275571
title: Materials Data on Tb5BiAu2 by Materials Project

description: Tb5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Tb–Au bond length is 2.91 Å. Both Tb–Bi bond lengths are 3.18 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to four equivalent Au atoms. All Tb–Au bond lengths are 2.95 Å. Au is bonded to four Tb and one Au atom to form distorted corner-sharing AuTb4Au trigonal bipyramids. The Au–Au bond length is 2.68 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.
DOI: 10.17188/1275572
title: Materials Data on ZrI3 by Materials Project

description: ZrI3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two ZrI3 ribbons oriented in the (1, 0, 0) direction. Zr3+ is bonded to six I1- atoms to form face-sharing ZrI6 octahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Zr–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1275573
title: Materials Data on CsZr6MnI14 by Materials Project

description: CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.
DOI: 10.17188/1275575
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.52 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1275576
title: Materials Data on Bi2Pd by Materials Project

description: PdBi2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PdBi2 sheets oriented in the (0, 0, 1) direction. Pd is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Pd–Bi bond lengths are 3.00 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1275577
title: Materials Data on Ba(ZnAs)2 by Materials Project

description: BaZn2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.48 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1275578
title: Materials Data on Ti3Pd5 by Materials Project

description: Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.64–2.82 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.72 Å) and two longer (2.97 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Ti atoms. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti atoms. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1275579
title: Materials Data on Cu3SbS4 by Materials Project

description: Cu3SbS4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sb–S bond lengths are 2.47 Å. S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1275580
title: Materials Data on MnCoSb by Materials Project

description: CoMnSb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four equivalent Co1+ and six Sb3- atoms. All Mn–Co bond lengths are 2.53 Å. There are two shorter (2.89 Å) and four longer (2.90 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. All Mn–Co bond lengths are 2.42 Å. In the third Mn2+ site, Mn2+ is bonded in an octahedral geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.68 Å. Co1+ is bonded in a 8-coordinate geometry to four Mn2+ and four Sb3- atoms. There are one shorter (2.59 Å) and three longer (2.61 Å) Co–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six equivalent Mn2+ and four equivalent Co1+ atoms. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to five Mn2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1275581
title: Materials Data on PrSe2 by Materials Project

description: PrSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids.
DOI: 10.17188/1275582
title: Materials Data on HgC2(SeN)2 by Materials Project

description: HgC2(NSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgC2(NSe)2 ribbons oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent N3- and two equivalent Se2- atoms. Both Hg–N bond lengths are 2.93 Å. Both Hg–Se bond lengths are 2.53 Å. C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C4+ atom. Se2- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1275583
title: Materials Data on LiMgBi by Materials Project

description: LiMgBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form LiBi4 tetrahedra that share corners with four equivalent MgBi4 tetrahedra, corners with twelve equivalent LiBi4 tetrahedra, and edges with six equivalent MgBi4 tetrahedra. All Li–Bi bond lengths are 2.97 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with four equivalent LiBi4 tetrahedra, corners with twelve equivalent MgBi4 tetrahedra, and edges with six equivalent LiBi4 tetrahedra. All Mg–Bi bond lengths are 2.97 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1275584
title: Materials Data on Sm(AsPd)2 by Materials Project

description: Sm(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent As3- atoms to form SmAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SmAs8 hexagonal bipyramids. All Sm–As bond lengths are 3.27 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SmAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.50 Å.
DOI: 10.17188/1275585
title: Materials Data on Tm(SiOs)2 by Materials Project

description: Tm(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded to eight equivalent Os+1.50- atoms to form distorted edge-sharing TmOs8 hexagonal bipyramids. All Tm–Os bond lengths are 3.17 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Tm3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.39 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1275586
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.88–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.27 Å. In the third Li1+ site, Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with five BeH4 tetrahedra and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.89–2.16 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Be–H bond distances ranging from 1.41–1.45 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–H bond distances ranging from 1.39–1.44 Å. In the third Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra, corners with two BeH4 tetrahedra, and an edgeedge with one LiH6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Be–H bond distances ranging from 1.42–1.45 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the third H1- site, H1- is bonded in a 4-coordinate geometry to two Li1+ and one Be2+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and two Be2+ atoms. In the fifth H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Be2+ atoms. In the sixth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be trigonal pyramids. In the seventh H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of edge and corner-sharing HLi3Be tetrahedra. In the ninth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom.
DOI: 10.17188/1275587
title: Materials Data on InBr3 by Materials Project

description: InBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one InBr3 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Br1- atoms to form edge-sharing InBr6 octahedra. All In–Br bond lengths are 2.73 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1275588
title: Materials Data on CsGeBr3 by Materials Project

description: CsGeBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Ge2+ is bonded to six equivalent Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Br bond lengths are 2.81 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Ge2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1275589
title: Materials Data on NbAsPCl13 by Materials Project

description: NbCl6AsCl3PCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four trichloroarsine molecules, and four NbCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.