cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275129
title: Materials Data on Er2Co7 by Materials Project

description: Er2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Er–Co bond distances ranging from 2.83–3.08 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the sixth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å. In the second Co site, Co is bonded to four Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å. In the third Co site, Co is bonded to four Er and eight Co atoms to form CoEr4Co8 cuboctahedra that share corners with sixteen CoEr5Co7 cuboctahedra, edges with ten CoEr5Co7 cuboctahedra, and faces with ten CoEr4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Er and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoEr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.51 Å. In the sixth Co site, Co is bonded to four equivalent Er and eight Co atoms to form CoEr4Co8 cuboctahedra that share corners with sixteen CoEr4Co8 cuboctahedra, edges with ten CoEr4Co8 cuboctahedra, and faces with ten CoEr5Co7 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six Co atoms. In the eighth Co site, Co is bonded to six equivalent Er and six equivalent Co atoms to form CoEr6Co6 cuboctahedra that share corners with twelve equivalent CoEr5Co7 cuboctahedra, edges with six equivalent CoEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr5Co7 cuboctahedra.
DOI: 10.17188/1275130
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 sixteen 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: 10.17188/1275131
title: Materials Data on NiTePd by Materials Project

description: PdNiTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd is bonded in a 11-coordinate geometry to two equivalent Pd, four equivalent Ni, and five equivalent Te atoms. Both Pd–Pd bond lengths are 3.09 Å. There are a spread of Pd–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Pd–Te bond distances ranging from 2.69–2.94 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Pd, two equivalent Ni, and four equivalent Te atoms. Both Ni–Ni bond lengths are 2.60 Å. There are a spread of Ni–Te bond distances ranging from 2.52–2.64 Å. Te is bonded in a 9-coordinate geometry to five equivalent Pd and four equivalent Ni atoms.
DOI: 10.17188/1275132
title: Materials Data on SbICl8 by Materials Project

description: SbICl8 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of one SbICl8 ribbon oriented in the (0, 0, 1) direction. Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.57 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.37–2.85 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sb3+ and one I5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sb3+ and one I5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1275134
title: Materials Data on Hg3C2(N2Cl)2 by Materials Project

description: Hg3C2(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three N3- and three Cl1- atoms. There are a spread of Hg–N bond distances ranging from 2.18–3.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Hg–N bond lengths. There are one shorter (2.72 Å) and one longer (2.99 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and three Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.94–3.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.
DOI: 10.17188/1275135
title: Materials Data on HfNi5 by Materials Project

description: HfNi5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.76 Å) and four longer (2.88 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Hf and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiHf3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.76 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Hf and twelve equivalent Ni atoms.
DOI: 10.17188/1275136
title: Materials Data on C by Materials Project

description: C is diamond-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) C–C bond length. In the second C site, C is bonded to four equivalent C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) C–C bond length.
DOI: 10.17188/1275137
title: Materials Data on U2Zn17 by Materials Project

description: U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the second U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.99 Å. In the second Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnU2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are two shorter (2.55 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.64 Å.
DOI: 10.17188/1275138
title: Materials Data on Ce2Ni12P7 by Materials Project

description: Ce2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.92 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.93 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four CeP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.55 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three CeP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1275139
title: Materials Data on MnP4 by Materials Project

description: MnP4 is Sylvanite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.37 Å. In the third Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.33 Å. There are twelve inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.21–2.25 Å. In the second P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. Both P–P bond lengths are 2.25 Å. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.19–2.27 Å. In the fourth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. Both P–P bond lengths are 2.25 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the seventh P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the eighth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the tenth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. In the eleventh P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. The P–P bond length is 2.27 Å. In the twelfth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.
DOI: 10.17188/1275140
title: Materials Data on Y2InNi2 by Materials Project

description: Y2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.84 Å) and two longer (2.95 Å) Y–Ni bond lengths. All Y–In bond lengths are 3.33 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Y, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–In bond length is 2.84 Å. In is bonded in a distorted q6 geometry to eight equivalent Y and two equivalent Ni atoms.
DOI: 10.17188/1275141
title: Materials Data on NaLi5N2 by Materials Project

description: NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.
DOI: 10.17188/1275142
title: Materials Data on RbCuCl3 by Materials Project

description: RbCuCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.53 Å) and six longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. All Cu–Cl bond lengths are 2.45 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1275143
title: Materials Data on Ba2Bi3 by Materials Project

description: Ba2Bi3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.68–3.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent Ba and three Bi atoms. There are one shorter (3.26 Å) and two longer (3.38 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms.
DOI: 10.17188/1275144
title: Materials Data on Rb2CuBr3 by Materials Project

description: Rb2CuBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with six RbBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten RbBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.45–3.57 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight RbBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.48–3.59 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four RbBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.58 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing BrRb5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu1+ atom.
DOI: 10.17188/1275145
title: Materials Data on TiCu2P by Materials Project

description: TiCu2P crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.91 Å. There are one shorter (2.50 Å) and four longer (2.56 Å) Ti–P bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted L-shaped geometry to six equivalent Cu and two equivalent P atoms. There are four shorter (2.49 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.39 Å. In the second Cu site, Cu is bonded to two equivalent Ti, eight Cu, and two equivalent P atoms to form a mixture of distorted edge, corner, and face-sharing CuTi2Cu8P2 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. Both Cu–P bond lengths are 2.45 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five equivalent Ti and four Cu atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) P–Cu bond lengths. In the second P site, P is bonded in a 9-coordinate geometry to five equivalent Ti and four Cu atoms.
DOI: 10.17188/1275146
title: Materials Data on Ca2Bi by Materials Project

description: Ca2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi atoms to form a mixture of distorted edge and corner-sharing CaBi5 square pyramids. There are one shorter (3.22 Å) and four longer (3.51 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Ca–Bi bond lengths are 3.37 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms.