cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271006
title: Materials Data on K2Nd(PO3)5 by Materials Project

description: K2Nd(PO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.41 Å. In the second 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 2.77–3.24 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.69 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms.
DOI: 10.7302/2dds-v435
title: Computed tomography voxel dataset for ummz:herps:181698-CHRYSOPELEA PARADISI-Skull
DOI: 10.17188/1271007
title: Materials Data on GdH7C2SO8 by Materials Project

description: GdCH4SO8CH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methane molecules and one GdCH4SO8 sheet oriented in the (0, 0, 1) direction. In the GdCH4SO8 sheet, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.65 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1271018
title: Materials Data on UOF4 by Materials Project

description: UOF4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. U6+ is bonded to one O2- and six F1- atoms to form corner-sharing UOF6 pentagonal bipyramids. The U–O bond length is 1.80 Å. There are a spread of U–F bond distances ranging from 1.97–2.32 Å. O2- is bonded in a single-bond geometry to one U6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U6+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1271019
title: Materials Data on Rb2Tb3AlF16 by Materials Project

description: Rb2AlTb3F16 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.13–3.51 Å. Tb+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.37 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.83 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tb+3.67+, and one Al3+ atom.
DOI: 10.17188/1271020
title: Materials Data on SbSNCl5 (SG:122) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271021
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271022
title: Materials Data on SiO2 (SG:60) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271023
title: Materials Data on SiAg8(SO2)2 by Materials Project

description: Ag8Si(SO2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one S2- and two equivalent O2- atoms. The Ag–S bond length is 2.54 Å. Both Ag–O bond lengths are 3.06 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one S2- and two equivalent O2- atoms. The Ag–S bond length is 2.34 Å. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Ag–S bond lengths are 2.71 Å. Both Ag–O bond lengths are 2.68 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SAg6O2 hexagonal bipyramids. All Si–O bond lengths are 1.66 Å. S2- is bonded to six Ag1+ and two equivalent O2- atoms to form distorted SAg6O2 hexagonal bipyramids that share corners with four equivalent SAg6O2 hexagonal bipyramids and corners with two equivalent SiO4 tetrahedra. Both S–O bond lengths are 2.56 Å. O2- is bonded in a 1-coordinate geometry to four Ag1+, one Si4+, and one S2- atom.
DOI: 10.17188/1271024
title: Materials Data on La2Ti2SiO9 by Materials Project

description: La2Ti2SiO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.39–2.99 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.25–3.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.32 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1271025
title: Materials Data on NdGaGe2O7 by Materials Project

description: NdGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 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 Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1271026
title: Materials Data on CsZnPO4 by Materials Project

description: CsZnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.61 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1271027
title: Materials Data on Sm2(SeO3)3 by Materials Project

description: Sm2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.76 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 2.35–2.59 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a 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. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the third 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 1.68–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Se4+ atom.
DOI: 10.17188/1271028
title: Materials Data on PrScO3 by Materials Project

description: PrScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.89 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.11 Å) and four longer (2.13 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OPr2Sc2 tetrahedra.
DOI: 10.17188/1271029
title: Materials Data on Ba3Cu2(ClO2)2 by Materials Project

description: Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- and one Cl1- atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are three shorter (3.20 Å) and two longer (3.59 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.28–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.01 Å. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1271030
title: Materials Data on CaAlBO4 by Materials Project

description: CaAlBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.
DOI: 10.17188/1271031
title: Materials Data on ScIO by Materials Project

description: ScOI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ScOI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four O2- and three I1- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Sc–O bond lengths. There are one shorter (2.91 Å) and two longer (3.29 Å) Sc–I bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.93 Å) and two longer (3.27 Å) Sc–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.34 Å. In the second O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Sc3+ and two O2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms.
DOI: 10.17188/1271032
title: Materials Data on Nd3Si2ClO8 by Materials Project

description: Nd3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Nd3+ atoms.
DOI: 10.17188/1271033
title: Materials Data on KHg2S(ClO)3 (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations