cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192903
title: Materials Data on K2Cd3S4 by Materials Project

description: K2Cd3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form KS6 octahedra that share corners with twelve CdS4 tetrahedra, edges with six KS6 octahedra, and edges with three CdS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.37–3.41 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with ten CdS4 tetrahedra, edges with six KS6 octahedra, and edges with four CdS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.18–3.45 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight KS6 octahedra, corners with four CdS4 tetrahedra, edges with two KS6 octahedra, and edges with two CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–93°. There are a spread of Cd–S bond distances ranging from 2.53–2.70 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six KS6 octahedra, corners with four equivalent CdS4 tetrahedra, edges with three KS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–95°. There are a spread of Cd–S bond distances ranging from 2.52–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second S2- site, S2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms.
DOI: 10.17188/1192904
title: Materials Data on Na2Si2S5 by Materials Project

description: Na2Si2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.06–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.08–2.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SNa3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1192905
title: Materials Data on CsAgSe4 by Materials Project

description: CsAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.27 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.38 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Cs1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ag1+, and two Se+0.50- atoms.
DOI: 10.17188/1192906
title: Materials Data on Dy4(B2O5)3 by Materials Project

description: Dy4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.68 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.64 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second 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 1.44–1.52 Å. In the third 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 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom.
DOI: 10.17188/1192907
title: Materials Data on RbDy(SO4)2 by Materials Project

description: RbDy(SO4)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.58 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.48 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Dy3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Dy3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Dy3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Dy3+, and one S6+ atom.
DOI: 10.17188/1192908
title: Materials Data on HgTe by Materials Project

description: HgTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing HgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Te bond lengths are 3.08 Å. Te2- is bonded to six equivalent Hg2+ atoms to form a mixture of edge and corner-sharing TeHg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192909
title: Materials Data on Ba2LaC3O9F by Materials Project

description: Ba2LaC3O9F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are one shorter (2.76 Å) and two longer (2.93 Å) Ba–F bond lengths. La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.53–2.76 Å. The La–F bond length is 2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1192910
title: Materials Data on Sr2Ge2Se5 by Materials Project

description: Sr2Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.10–3.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.67 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent Ge3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge3+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ge3+ atom.
DOI: 10.17188/1192911
title: Materials Data on K2Sn2Hg3S8 by Materials Project

description: K2Hg3Sn2S8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.67 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.46–2.91 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.32 Å) Hg–S bond lengths. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Sn4+ atom.
DOI: 10.17188/1192912
title: Materials Data on Hg5Au6 by Materials Project

description: Au6Hg5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Au1- is bonded in a 5-coordinate geometry to five equivalent Au1- and five Hg+1.20+ atoms. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are a spread of Au–Hg bond distances ranging from 2.89–3.03 Å. There are two inequivalent Hg+1.20+ sites. In the first Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. In the second Hg+1.20+ site, Hg+1.20+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.
DOI: 10.17188/1192913
title: Materials Data on KAlCuF6 by Materials Project

description: KCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.87–3.19 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Cu–F bond distances ranging from 1.89–2.20 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cu2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1192914
title: Materials Data on Ag(AuF4)2 by Materials Project

description: Ag(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au+3.50+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. Ag1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au+3.50+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom.
DOI: 10.17188/1192915
title: Materials Data on Tb3CuSnSe7 by Materials Project

description: Tb3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.55 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Cu1+ atom.
DOI: 10.17188/1192916
title: Materials Data on Sr(Ni2Sn)2 by Materials Project

description: Sr(Ni2Sn)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Sr–Ni bond lengths are 3.14 Å. All Sr–Sn bond lengths are 3.55 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Sr, three equivalent Ni, and four equivalent Sn atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.60–2.66 Å. Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight equivalent Ni atoms.
DOI: 10.17188/1192917
title: Materials Data on La2ZnGa2S6O by Materials Project

description: La2ZnGa2S6O crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of La–S bond distances ranging from 3.01–3.12 Å. The La–O bond length is 2.59 Å. Zn2+ is bonded to four equivalent S2- atoms to form distorted ZnS4 tetrahedra that share corners with four equivalent GaS3O tetrahedra. All Zn–S bond lengths are 2.32 Å. Ga3+ is bonded to three S2- and one O2- atom to form distorted GaS3O tetrahedra that share a cornercorner with one GaS3O tetrahedra and corners with two equivalent ZnS4 tetrahedra. There are one shorter (2.24 Å) and two longer (2.27 Å) Ga–S bond lengths. The Ga–O bond length is 1.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, one Zn2+, and one Ga3+ atom to form distorted SLa2ZnGa trigonal pyramids that share a cornercorner with one OLa2Ga2 tetrahedra, corners with five equivalent SLa3Ga tetrahedra, corners with eight equivalent SLa2ZnGa trigonal pyramids, an edgeedge with one SLa3Ga tetrahedra, an edgeedge with one OLa2Ga2 tetrahedra, and an edgeedge with one SLa2ZnGa trigonal pyramid. In the second S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted SLa3Ga tetrahedra that share corners with two equivalent OLa2Ga2 tetrahedra, corners with four equivalent SLa3Ga tetrahedra, corners with ten equivalent SLa2ZnGa trigonal pyramids, an edgeedge with one SLa3Ga tetrahedra, an edgeedge with one OLa2Ga2 tetrahedra, and edges with two equivalent SLa2ZnGa trigonal pyramids. O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form OLa2Ga2 tetrahedra that share corners with four equivalent SLa3Ga tetrahedra, corners with four equivalent SLa2ZnGa trigonal pyramids, edges with two equivalent SLa3Ga tetrahedra, and edges with four equivalent SLa2ZnGa trigonal pyramids.
DOI: 10.17188/1192918
title: Materials Data on Ba2Mg17 by Materials Project

description: Mg17Ba2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to nineteen Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.69–4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.28 Å. In the second Mg site, Mg is bonded to three equivalent Ba and nine Mg atoms to form MgBa3Mg9 cuboctahedra that share corners with fifteen MgBa3Mg9 cuboctahedra, edges with eight MgBa2Mg10 cuboctahedra, and faces with ten MgBa3Mg9 cuboctahedra. There are four shorter (3.08 Å) and one longer (3.29 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to one Ba and seven Mg atoms. There are one shorter (3.13 Å) and three longer (3.25 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgBa2Mg10 cuboctahedra.
DOI: 10.17188/1192919
title: Materials Data on Nd2Si2O7 by Materials Project

description: Nd2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom.