cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282945
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–2.97 Å. There are one shorter (2.56 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (3.05 Å) and one longer (3.81 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one S2-, and two equivalent I1- atoms. The Ag–S bond length is 2.66 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form distorted corner-sharing AgS2I2 tetrahedra. There are one shorter (2.70 Å) and one longer (2.74 Å) Ag–S bond lengths. There are one shorter (2.86 Å) and one longer (2.87 Å) Ag–I bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ag–S bond lengths. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.
DOI: 10.17188/1282946
title: Materials Data on Si3NCl9 by Materials Project

description: (Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Si4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1282947
title: Materials Data on NaSm2Cl6 by Materials Project

description: NaSm2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.90–3.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.96 Å) and three longer (2.98 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.97 Å) and three longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–3.22 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–3.26 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Sm+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra.
DOI: 10.17188/1282948
title: Materials Data on TlSnF3 by Materials Project

description: TlSnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.73–3.28 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.31 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.01 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.32 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.34 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.39 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.33 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Tl1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom.
DOI: 10.17188/1282949
title: Materials Data on Ce5AgSe8 by Materials Project

description: Ce5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.27 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.96 Å) and four longer (3.16 Å) Ce–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.92 Å) and four longer (3.33 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom.
DOI: 10.17188/1282950
title: Materials Data on Ti(CrS2)2 by Materials Project

description: Ti(CrS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.36–2.84 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–S bond distances ranging from 2.37–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–S bond distances ranging from 2.38–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and four Cr2+ atoms to form distorted corner-sharing STi2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms.
DOI: 10.17188/1282952
title: Materials Data on Yb(DyS2)2 by Materials Project

description: Yb(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent DyS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent DyS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.02 Å) Yb–S bond lengths. Dy3+ is bonded to eight equivalent S2- atoms to form distorted DyS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent DyS8 hexagonal bipyramids, edges with four equivalent DyS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent DyS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.76–2.99 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Dy3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1282953
title: Materials Data on Gd5AgS8 by Materials Project

description: Gd5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–3.08 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.99 Å) Gd–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.78 Å) and four longer (3.12 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Gd3+ and one Ag1+ atom.
DOI: 10.17188/1282957
title: Materials Data on U4Be2C5 by Materials Project

description: Be2U4C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Be2+ is bonded in a T-shaped geometry to three C4- atoms. There is one shorter (1.76 Å) and two longer (1.82 Å) Be–C bond length. U4+ is bonded to six C4- atoms to form a mixture of distorted corner, edge, and face-sharing UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–98°. There are a spread of U–C bond distances ranging from 2.26–2.63 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to one Be2+ and five equivalent U4+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to two equivalent Be2+ and four equivalent U4+ atoms.
DOI: 10.17188/1282959
title: Materials Data on Eu(ErS2)2 by Materials Project

description: Eu(ErS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent S2- atoms to form distorted ErS8 hexagonal bipyramids that share corners with four equivalent ErS8 hexagonal bipyramids, corners with four equivalent EuS8 hexagonal bipyramids, edges with four equivalent ErS8 hexagonal bipyramids, faces with four equivalent ErS8 hexagonal bipyramids, and faces with four equivalent EuS8 hexagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–3.05 Å. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent ErS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent ErS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1282961
title: Materials Data on LiTiCl3 by Materials Project

description: LiTiCl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent TiCl6 octahedra and edges with two TiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.53–2.61 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form distorted TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.36–2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form distorted TiCl6 octahedra that share edges with two equivalent LiCl6 octahedra, edges with two equivalent TiCl6 octahedra, and edges with two TiCl5 trigonal bipyramids. There are a spread of Ti–Cl bond distances ranging from 2.39–2.82 Å. In the third Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Ti2+ atoms to form distorted edge-sharing ClLi2Ti2 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Ti2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Ti2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ti2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms.
DOI: 10.17188/1282962
title: Materials Data on Na2Sr3P4 by Materials Project

description: Na2Sr3P4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five P2- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.28 Å. In the second Na1+ site, Na1+ is bonded to four P2- atoms to form distorted corner-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.81–3.07 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.43 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 2.93–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.52 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+ and five Sr2+ atoms. In the second P2- site, P2- is bonded to two Na1+, four Sr2+, and one P2- atom to form distorted edge-sharing PNa2Sr4P pentagonal bipyramids. The P–P bond length is 2.31 Å. In the third P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom. The P–P bond length is 2.24 Å. In the fourth P2- site, P2- is bonded in a 7-coordinate geometry to one Na1+, four Sr2+, and two P2- atoms.
DOI: 10.17188/1282963
title: Materials Data on P6Pb5O11 by Materials Project

description: Pb5P6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.15 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.65 Å. There are six inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. In the third P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. In the fourth P2+ site, P2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.54 Å. In the fifth P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.61 Å. In the sixth P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom.
DOI: 10.17188/1282965
title: Materials Data on Nd2Th2O7 by Materials Project

description: Th2Nd2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.65 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.49 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.38 Å) and four longer (2.44 Å) Nd–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Nd3+ atoms to form a mixture of distorted corner and edge-sharing ONd3Th tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen ONd3Th tetrahedra and edges with six ONdTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Nd3+ atom to form a mixture of corner and edge-sharing ONdTh3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form ONd2Th2 tetrahedra that share corners with fourteen ONd3Th tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd2Th2 tetrahedra.