cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680367
title: Materials Data on Na3Li(MoO4)2 by Materials Project

description: LiNa3(MoO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three MoO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.69 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid and an edgeedge with one NaO5 trigonal bipyramid. All Mo–O bond lengths are 1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1680368
title: Materials Data on Re2Ni(MoS4)2 by Materials Project

description: Re2Ni(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.53 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SRe2NiMo tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SReNiMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom.
DOI: 10.17188/1680369
title: Materials Data on Ca2Y2Si4C3O23 by Materials Project

description: (Ca2Y2Si4C3O22)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four water molecules and one Ca2Y2Si4C3O22 framework. In the Ca2Y2Si4C3O22 framework, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Y atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom.
DOI: 10.17188/1680370
title: Materials Data on Ba2UMnO6 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: 10.17188/1680371
title: Materials Data on Nb3SiNi8 by Materials Project

description: Nb3Ni8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Ni, and three equivalent Si atoms. The Nb–Nb bond length is 2.94 Å. There are three shorter (2.73 Å) and nine longer (2.81 Å) Nb–Ni bond lengths. All Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Ni atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Ni bond distances ranging from 2.75–2.82 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Ni, and one Si atom. There are a spread of Nb–Ni bond distances ranging from 2.73–2.90 Å. The Nb–Si bond length is 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nb, six Ni, and three equivalent Si atoms to form NiNb3Si3Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb3Si3Ni6 cuboctahedra, and faces with twenty NiNb6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.79 Å. In the second Ni site, Ni is bonded to six Nb and six Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve NiNb4Si2Ni6 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with twenty NiNb3Si3Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Nb, six Ni, and two equivalent Si atoms to form distorted NiNb4Si2Ni6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.87 Å. In the fourth Ni site, Ni is bonded to five Nb, six Ni, and one Si atom to form NiNb5SiNi6 cuboctahedra that share corners with eighteen NiNb3Si3Ni6 cuboctahedra, edges with six NiNb5SiNi6 cuboctahedra, and faces with eighteen NiNb3Si3Ni6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.64 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Ni atoms.
DOI: 10.17188/1680372
title: Materials Data on MoH4C(NO2)2 by Materials Project

description: MoCH4(NO2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two MoCH4(NO2)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1680373
title: Materials Data on GdCu5Te4 by Materials Project

description: GdCu5Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent GdTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent CuTe6 octahedra, edges with four equivalent GdTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (2.94 Å) and two longer (3.00 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one GdTe6 octahedra, corners with five equivalent CuTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one CuTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Cu–Te bond distances ranging from 2.68–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one CuTe6 octahedra, corners with five equivalent GdTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one GdTe6 octahedra, edges with two equivalent CuTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Cu–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeGd2Cu5 pentagonal bipyramids. In the second Te2- site, Te2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted TeGdCu6 pentagonal bipyramids that share corners with three equivalent TeGdCu6 pentagonal bipyramids and edges with twelve TeGd2Cu5 pentagonal bipyramids.
DOI: 10.17188/1680374
title: Materials Data on K3(FeO2)4 by Materials Project

description: K3(FeO2)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent O atoms to form distorted corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.83 Å. In the second Fe site, Fe is bonded to four equivalent O atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. In the third Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two K and two Fe atoms.
DOI: 10.17188/1680376
title: Materials Data on K2ZnCr2(H2O5)2 by Materials Project

description: K2Cr2Zn(H2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms.
DOI: 10.17188/1680377
title: Materials Data on Cs3DyO3 by Materials Project

description: Cs3DyO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.70 Å. Dy3+ is bonded to four O2- atoms to form edge-sharing DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.14–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Dy3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Dy3+ atom.
DOI: 10.17188/1680379
title: Materials Data on Np2I2O by Materials Project

description: Np2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Np2OI2 cluster. Np is bonded in a distorted linear geometry to one O and one I atom. The Np–O bond length is 2.06 Å. The Np–I bond length is 2.89 Å. O is bonded in a linear geometry to two equivalent Np atoms. I is bonded in a single-bond geometry to one Np atom.
DOI: 10.17188/1680380
title: Materials Data on Ba3In2P6(HO3)6 by Materials Project

description: Ba3In2P6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.19 Å. In the second In1+ site, In1+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All In–O bond lengths are 2.14 Å. There are two inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P+3.67+ site, P+3.67+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P+3.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In1+, and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In1+, and one P+3.67+ atom.
DOI: 10.17188/1680381
title: Materials Data on Li4V3P8O29 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: 10.17188/1680382
title: Materials Data on KFeCuSe2 by Materials Project

description: KCuFeSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.43 Å. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1680383
title: Materials Data on Nd2Si2PbSe8 by Materials Project

description: Nd2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.29 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.98–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.