cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740943
title: Materials Data on U3(PS4)4 by Materials Project

description: U3(PS4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.77 Å) and four longer (3.01 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.81 Å) and four longer (2.92 Å) U–S bond lengths. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.94 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two US8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one U4+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1740944
title: Materials Data on Tb3Np by Materials Project

description: NpTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tb atoms to form NpTb12 cuboctahedra that share corners with twelve equivalent NpTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Np4 cuboctahedra, faces with six equivalent NpTb12 cuboctahedra, and faces with twelve equivalent TbTb8Np4 cuboctahedra. All Np–Tb bond lengths are 3.49 Å. Tb is bonded to four equivalent Np and eight equivalent Tb atoms to form TbTb8Np4 cuboctahedra that share corners with twelve equivalent TbTb8Np4 cuboctahedra, edges with eight equivalent NpTb12 cuboctahedra, edges with sixteen equivalent TbTb8Np4 cuboctahedra, faces with four equivalent NpTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Np4 cuboctahedra. All Tb–Tb bond lengths are 3.49 Å.
DOI: 10.17188/1740945
title: Materials Data on Li3CoPCO7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740946
title: Materials Data on LiCrB2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740947
title: Materials Data on TlVPO6 by Materials Project

description: VTlPO6 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two VTlPO6 sheets oriented in the (0, 1, 0) direction. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Tl3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ and one Tl3+ atom.
DOI: 10.17188/1740948
title: Materials Data on Cd5(AsO5)4 by Materials Project

description: Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom.
DOI: 10.17188/1740950
title: Materials Data on Fe2Pb(SeO3)4 by Materials Project

description: Fe2Pb(SeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.86 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Se4+ atom.
DOI: 10.17188/1740951
title: Materials Data on LiMnP3HO10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740952
title: Materials Data on CsTm(WO4)2 by Materials Project

description: CsTm(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent TmO6 octahedra. There are six shorter (3.32 Å) and six longer (3.54 Å) Cs–O bond lengths. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Tm–O bond lengths are 2.22 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Tm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.
DOI: 10.17188/1740953
title: Materials Data on Li2MnO2F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740954
title: Materials Data on LaCoSi3 by Materials Project

description: LaCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.05–3.25 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.29 Å) and four longer (2.30 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent La3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent La3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1740955
title: Materials Data on K2Cr2HgCl2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740956
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Y–S bond distances ranging from 2.72–3.05 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two equivalent SY4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with six equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, edges with two equivalent SY3Mg tetrahedra, and an edgeedge with one SY4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three equivalent SY4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted SY3Mg tetrahedra that share corners with seven SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with five equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, and an edgeedge with one SY4Mg trigonal bipyramid.
DOI: 10.17188/1740957
title: Materials Data on NaC2(NO)4 by Materials Project

description: NaC2(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaC2(NO)4 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to one N and six O2- atoms. The Na–N bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.26–3.07 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N and one O2- atom. There is one shorter (1.40 Å) and one longer (1.46 Å) C–N bond length. The C–O bond length is 1.24 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.43 Å. There are four inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one C+3.50+ and one N atom. The N–N bond length is 1.29 Å. In the second N site, N is bonded in a 1-coordinate geometry to one Na1+, one C+3.50+, and one N atom. In the third N site, N is bonded in a water-like geometry to two C+3.50+ atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one N atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one N atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.50+ atom.
DOI: 10.17188/1740958
title: Materials Data on FeCl3 by Materials Project

description: FeCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of twelve FeCl3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1740961
title: Materials Data on Ca2B5ClO9 by Materials Project

description: Ca2B5O9Cl crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are one shorter (2.89 Å) and one longer (3.08 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.88 Å. There are one shorter (2.94 Å) and one longer (3.01 Å) Ca–Cl bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.49 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.
DOI: 10.17188/1740962
title: Materials Data on Tm3Ga8Rh3 by Materials Project

description: Tm3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted face-sharing TmGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.22 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Tm–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Tm–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.
DOI: 10.17188/1740963
title: Materials Data on Nd3In5 by Materials Project

description: Nd3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Nd–In bond distances ranging from 3.17–3.60 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Nd–In bond distances ranging from 3.29–3.58 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Nd and six In atoms. There are a spread of In–In bond distances ranging from 3.17–3.48 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Nd and four In atoms. There are two shorter (3.06 Å) and one longer (3.35 Å) In–In bond lengths. In the third In site, In is bonded in a 3-coordinate geometry to six Nd and four In atoms.