cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193089
title: Materials Data on Ga7Te10 by Materials Project

description: Ga7Te10 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ga+2.86+ sites. In the first Ga+2.86+ site, Ga+2.86+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Ga–Te bond lengths are 2.71 Å. In the second Ga+2.86+ site, Ga+2.86+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.59–2.71 Å. In the third Ga+2.86+ site, Ga+2.86+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga+2.86+ atoms. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two equivalent Ga+2.86+ atoms. In the third Te2- site, Te2- is bonded in a water-like geometry to two equivalent Ga+2.86+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga+2.86+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.86+ atoms.
DOI: 10.17188/1193090
title: Materials Data on Sm2Si2O7 by Materials Project

description: Sm2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.61 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 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 Sm3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one Si4+ atom.
DOI: 10.17188/1193091
title: Materials Data on Dy3Ni7B2 by Materials Project

description: Dy3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ni, and six B atoms. All Dy–Ni bond lengths are 2.92 Å. All Dy–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Dy, one Ni, and two B atoms. The Ni–Ni bond length is 2.58 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form edge-sharing NiDy6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.
DOI: 10.17188/1193092
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1193093
title: Materials Data on BaSiO3 by Materials Project

description: BaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven SiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.75–2.82 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight SiO6 octahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Ba–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.84 Å) and three longer (1.89 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Si–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1193094
title: Materials Data on SiIr3 by Materials Project

description: Ir3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Ir–Si bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Ir atoms.
DOI: 10.17188/1193095
title: Materials Data on Na3GeSe3 by Materials Project

description: Na3GeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 square pyramids that share corners with eight NaSe6 octahedra, corners with four equivalent NaSe5 square pyramids, edges with three NaSe6 octahedra, and faces with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Na–Se bond distances ranging from 2.93–3.52 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with eight NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, edges with two equivalent NaSe6 octahedra, edges with two equivalent NaSe5 square pyramids, faces with two equivalent NaSe6 octahedra, and a faceface with one NaSe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–77°. There are a spread of Na–Se bond distances ranging from 3.00–3.31 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, corners with five equivalent NaSe5 square pyramids, edges with three equivalent NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, faces with two equivalent NaSe6 octahedra, and a faceface with one NaSe5 square pyramid. The corner-sharing octahedra tilt angles range from 37–77°. There are a spread of Na–Se bond distances ranging from 3.00–3.38 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ge3+ atom. In the third Se2- site, Se2- is bonded to six Na1+ and one Ge3+ atom to form distorted face-sharing SeNa6Ge pentagonal bipyramids.
DOI: 10.17188/1193096
title: Materials Data on BaLa2BeO5 by Materials Project

description: BaBeLa2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.65–1.74 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three La3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three La3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Be2+, and two equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four La3+ atoms.
DOI: 10.17188/1193097
title: Materials Data on NbAl3 by Materials Project

description: NbAl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with six equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with twelve equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1193098
title: Materials Data on Er3CrS6 by Materials Project

description: Er3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Er–S bond distances ranging from 2.70–2.84 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent ErS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.48 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Cr3+ atom to form distorted SEr3Cr trigonal pyramids that share corners with four SEr4Cr trigonal bipyramids, corners with three equivalent SEr3Cr trigonal pyramids, and a faceface with one SEr5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ and one Cr3+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, and edges with three SEr4Cr trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, edges with three SEr4Cr trigonal bipyramids, and a faceface with one SEr3Cr trigonal pyramid.
DOI: 10.17188/1193099
title: Materials Data on Ba2Ga2S5 by Materials Project

description: Ba2Ga2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.55 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1193100
title: Materials Data on RbLiZn2O3 by Materials Project

description: RbLiZn2O3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (3.02 Å) and four longer (3.18 Å) Rb–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent ZnO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with seven equivalent ZnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, two equivalent Li1+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1193101
title: Materials Data on CsYbP2O7 by Materials Project

description: CsYbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.58 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–47°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom.
DOI: 10.17188/1193102
title: Materials Data on Nb2Al by Materials Project

description: Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.77–3.31 Å. There are two shorter (2.98 Å) and four longer (3.07 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.21 Å. There are a spread of Nb–Al bond distances ranging from 2.80–2.84 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to nine Nb and five Al atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Al bond distances ranging from 2.88–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Nb and four equivalent Al atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent AlNb10Al2 cuboctahedra, edges with two equivalent AlNb8Al4 cuboctahedra, and faces with four equivalent AlNb10Al2 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to ten Nb and two Al atoms to form AlNb10Al2 cuboctahedra that share corners with eleven AlNb8Al4 cuboctahedra, edges with three equivalent AlNb10Al2 cuboctahedra, and faces with seven AlNb8Al4 cuboctahedra. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1193103
title: Materials Data on KAg(NO3)2 by Materials Project

description: KAg(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.34 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ag1+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ag1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one N5+ atom.
DOI: 10.17188/1193104
title: Materials Data on NdTaO4 by Materials Project

description: NdTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.88 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms.