cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283988
title: Materials Data on GaGe5H6C4NO12 by Materials Project

description: GaGe5O12C4NH6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two 1,1-dimethylaziridinium molecules and one GaGe5O12 framework. In the GaGe5O12 framework, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. There are three 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 GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1283989
title: Materials Data on Fe2N by Materials Project

description: Fe2N is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the seventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the eighth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.96 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the eleventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.95 Å. In the twelfth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. There are six inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the third N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. In the fourth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the fifth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the sixth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.
DOI: 10.17188/1283990
title: Materials Data on CsTiNb(O2F)2 by Materials Project

description: CsTiNb(O2F)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to five O2- and one F1- atom to form distorted CsO5F octahedra that share corners with six equivalent TiO3F3 octahedra and corners with six equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–O bond distances ranging from 3.20–3.48 Å. The Cs–F bond length is 3.28 Å. In the second Cs1+ site, Cs1+ is bonded to three O2- and three F1- atoms to form distorted CsO3F3 octahedra that share corners with six equivalent TiO3F3 octahedra and corners with six equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are one shorter (3.24 Å) and two longer (3.53 Å) Cs–O bond lengths. There are two shorter (3.16 Å) and one longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with two equivalent TiO3F3 octahedra, corners with four equivalent NbO5F octahedra, and corners with six CsO5F octahedra. The corner-sharing octahedra tilt angles range from 28–76°. There are a spread of Ti–O bond distances ranging from 1.85–1.89 Å. There are a spread of Ti–F bond distances ranging from 2.01–2.09 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share corners with two equivalent NbO5F octahedra, corners with four equivalent TiO3F3 octahedra, and corners with six CsO5F octahedra. The corner-sharing octahedra tilt angles range from 28–77°. There are a spread of Nb–O bond distances ranging from 1.94–2.00 Å. The Nb–F bond length is 2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1283991
title: Materials Data on LiAlSi2H2O7 (SG:1) 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: 10.17188/1283994
title: Materials Data on K3P2H(O3F)2 by Materials Project

description: K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. There are one shorter (2.96 Å) and one longer (3.22 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.25 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.66 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four K1+ and one P5+ atom.
DOI: 10.17188/1283995
title: Materials Data on Sm2O3 by Materials Project

description: Sm2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.36 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1283996
title: Materials Data on Sr2La6TiCu3O16 by Materials Project

description: Sr2La6TiCu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sr2+, two La3+, and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr3La2Ti octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.
DOI: 10.17188/1283997
title: Materials Data on Na2Pr4Br9NO by Materials Project

description: Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.22 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.36 Å. There are one shorter (3.10 Å) and three longer (3.14 Å) Pr–Br bond lengths. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share edges with two equivalent OPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two equivalent NPr4 tetrahedra. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms.
DOI: 10.17188/1283999
title: Materials Data on Yb3K2Ba6Bi5O24 (SG:65) 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: 10.17188/1284000
title: Materials Data on U2Te3 by Materials Project

description: U2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing UTe8 hexagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.10–3.26 Å. In the second U3+ site, U3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing UTe8 hexagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.12–3.28 Å. In the third U3+ site, U3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing UTe8 hexagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.12–3.27 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six U3+ atoms. In the second Te2- site, Te2- is bonded to five U3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeU5 square pyramids. In the third Te2- site, Te2- is bonded to five U3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeU5 square pyramids.
DOI: 10.17188/1284001
title: Materials Data on Ag2Te by Materials Project

description: Ag2Te crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.81–2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.83–3.06 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.89–2.98 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.88–3.00 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Te2- site, Te2- is bonded in a body-centered cubic geometry to eight Ag1+ atoms.
DOI: 10.17188/1284002
title: Materials Data on K5As4 by Materials Project

description: K5As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.38–3.78 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the third K1+ site, K1+ is bonded to six As+1.25- atoms to form edge-sharing KAs6 octahedra. There are a spread of K–As bond distances ranging from 3.29–3.50 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.34–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.39–3.78 Å. There are four inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. The As–As bond length is 2.46 Å. In the third As+1.25- site, As+1.25- is bonded in a 8-coordinate geometry to seven K1+ and one As+1.25- atom. In the fourth As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms.
DOI: 10.17188/1284004
title: Materials Data on CaLaMgTaO6 by Materials Project

description: CaLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Mg2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCaLaMgTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one La3+, and one Ta5+ atom to form distorted corner-sharing OCaLaMgTa tetrahedra.
DOI: 10.17188/1284006
title: Materials Data on MgC2S2(OF3)2 by Materials Project

description: Mg(SO)2(CF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four fluoroform molecules and two Mg(SO)2 clusters. In each Mg(SO)2 cluster, Mg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. S is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S atom.