cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270251
title: Materials Data on Ca4Si6Pb6Cl2O21 by Materials Project

description: Ca4Pb6Si6O21Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.45 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent CaO6 pentagonal pyramids. All Ca–O bond lengths are 2.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.46 Å) and three longer (2.80 Å) Ca–O bond lengths. Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Pb–O bond lengths. There are one shorter (3.05 Å) and one longer (3.30 Å) Pb–Cl bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Pb2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa2SiPb tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.36 Å. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+, six equivalent O2-, and two equivalent Cl1- atoms.
DOI: 10.17188/1270252
title: Materials Data on Ce2SiS5 by Materials Project

description: Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.29 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–3.09 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.
DOI: 10.17188/1270253
title: Materials Data on AlS5N5Cl4 by Materials Project

description: AlCl4(NS)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and eight NS clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each NS cluster, there are five inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the third N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the fourth N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fifth N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms.
DOI: 10.17188/1270254
title: Materials Data on Na3ThP3O11 by Materials Project

description: Na3ThP3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third 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 2.47–2.66 Å. Th4+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Th4+, and one P5+ atom.
DOI: 10.17188/1270256
title: Materials Data on K2Er(NO3)5 by Materials Project

description: K2Er(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. Er3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Er–O bond distances ranging from 2.39–2.52 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. 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 1.24–1.30 Å. In the third 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 1.23–1.29 Å. In the fourth 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 1.24–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Er3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom.
DOI: 10.17188/1270257
title: Materials Data on Ti3(BiO3)4 by Materials Project

description: Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.52 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270258
title: Materials Data on Tl2Te3O7 by Materials Project

description: Tl2Te3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.38 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.23 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.94 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Te4+ atom.
DOI: 10.17188/1270259
title: Materials Data on SrCrF4 by Materials Project

description: SrCrF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Sr–F bond lengths are 2.53 Å. Cr2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cr–F bond lengths are 2.02 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cr2+ atom.
DOI: 10.17188/1270260
title: Materials Data on GaBiO3 by Materials Project

description: BiGaO3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–78°. There is two shorter (1.86 Å) and two longer (1.90 Å) Ga–O bond length. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with eight equivalent GaO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270261
title: Materials Data on CdAs2S2(OF3)4 by Materials Project

description: CdAs2S2(OF3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent O2- and four F1- atoms to form CdO2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. Both Cd–O bond lengths are 2.29 Å. All Cd–F bond lengths are 2.30 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CdO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1270262
title: Materials Data on UAg2(SeO4)2 by Materials Project

description: UAg2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–3.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two equivalent Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one Ag1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom.
DOI: 10.17188/1270265
title: Materials Data on CS3N5Cl by Materials Project

description: CN5S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN5S3Cl clusters. C4+ is bonded in a distorted trigonal planar geometry to two N+0.60+ and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.75 Å. There are five inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the second N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the third N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.75 Å) N–S bond length. In the fifth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.60+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1270267
title: Materials Data on Zn3TeAs2Pb3O14 by Materials Project

description: Pb3TeZn3As2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one As5+ atom.