cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279735
title: Materials Data on AlInCl4 by Materials Project

description: InAlCl4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four indium molecules and four AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1279760
title: Materials Data on LiB13C2 by Materials Project

description: Li(B)6B7C2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve boron molecules, two lithium molecules, and two B7C2 clusters. In each B7C2 cluster, there are seven inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the third B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.62 Å. In the fourth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the fifth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the sixth B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one C2- atom. The B–C bond length is 1.63 Å. In the seventh B+0.23+ site, B+0.23+ is bonded in a linear geometry to two C2- atoms. Both B–C bond lengths are 1.42 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra. In the second C2- site, C2- is bonded to four B+0.23+ atoms to form corner-sharing CB4 tetrahedra.
DOI: 10.17188/1279761
title: Materials Data on CsTbZnTe3 by Materials Project

description: CsTbZnTe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (3.11 Å) and two longer (3.12 Å) Tb–Te bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Tb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are a spread of Zn–Te bond distances ranging from 2.66–2.78 Å. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Zn–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom.
DOI: 10.17188/1279762
title: Materials Data on Gd2In by Materials Project

description: Gd2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent In atoms to form a mixture of distorted corner and face-sharing GdGd6In5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.40 Å) Gd–In bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent In atoms. Both Gd–Gd bond lengths are 3.40 Å. All Gd–In bond lengths are 3.59 Å. In is bonded in a 11-coordinate geometry to eleven Gd atoms.
DOI: 10.17188/1279763
title: Materials Data on DyNiGe2 by Materials Project

description: DyNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.12 Å) and two longer (3.16 Å) Dy–Ni bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.92–2.95 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Dy–Ni bond lengths are 3.16 Å. There are a spread of Dy–Ge bond distances ranging from 3.15–3.34 Å. Ni is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.36–2.60 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1279764
title: Materials Data on K3Th2Cu3S7 by Materials Project

description: K3Th2Cu3S7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.61 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share a cornercorner with one ThS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Th–S bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.34 Å) and three longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent K1+, one Th4+, and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–71°. In the fourth S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–54°.
DOI: 10.17188/1279765
title: Materials Data on CeTl2P2S7 by Materials Project

description: CeTl2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.26 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.83 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.03 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three equivalent Tl1+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Tl1+, and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, three Tl1+, and one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one Ce3+, three Tl1+, and one P+4.50+ atom.
DOI: 10.17188/1279766
title: Materials Data on Nb2Tl4Se11 by Materials Project

description: Nb2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.48–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.45–2.91 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to ten Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–4.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.47 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and three Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Nb5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, two Tl1+, and one Se+1.27- atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Nb5+, three Tl1+, and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl1+ atoms.
DOI: 10.17188/1279767
title: Materials Data on CSeN by Materials Project

description: SeCN crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.97 Å) and one longer (3.18 Å) N–Se bond lengths. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.88 Å) and one longer (3.23 Å) N–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom.
DOI: 10.17188/1279768
title: Materials Data on LiSn5Rh3 by Materials Project

description: LiRh3Sn5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to four Rh and five Sn atoms. There are a spread of Li–Rh bond distances ranging from 2.66–2.88 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to one Li and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.91 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Li and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to one Li, four Rh, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms.
DOI: 10.17188/1279769
title: Materials Data on KPPbS4 by Materials Project

description: KPbPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.70 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.47 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent K1+, one Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Pb2+, and one P5+ atom.
DOI: 10.17188/1279770
title: Materials Data on P3CN4Cl7 by Materials Project

description: CP3N4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CP3N4Cl7 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1279771
title: Materials Data on La2Ga12Pd by Materials Project

description: La2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.24–3.44 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one La and three Ga atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.50 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms.
DOI: 10.17188/1279772
title: Materials Data on OsC4(ClO2)2 by Materials Project

description: OsCl2(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dichloroosmium molecules and sixteen formaldehyde molecules.
DOI: 10.17188/1279773
title: Materials Data on Cs2Cu3(P2O7)2 by Materials Project

description: Cs2Cu3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1279774
title: Materials Data on EuIn4 by Materials Project

description: EuIn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to fifteen In atoms. There are a spread of Eu–In bond distances ranging from 3.51–3.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to three equivalent Eu and five In atoms. There are a spread of In–In bond distances ranging from 2.95–3.24 Å. In the second In site, In is bonded in a 8-coordinate geometry to four equivalent Eu and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.11 Å. In the third In site, In is bonded in a 10-coordinate geometry to five equivalent Eu and five In atoms. The In–In bond length is 2.85 Å. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to three equivalent Eu and five In atoms. The In–In bond length is 3.45 Å.