cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308034
title: Materials Data on HoPd by Materials Project

description: HoPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 3.03 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1308035
title: Materials Data on SmScSi by Materials Project

description: SmScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing SmSi5 trigonal bipyramids. All Sm–Si bond lengths are 3.13 Å. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.89 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sm2+ and four equivalent Sc2+ atoms.
DOI: 10.17188/1308036
title: Materials Data on Mn2ZnAs2 by Materials Project

description: ZnMn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent ZnAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent ZnAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are one shorter (2.43 Å) and three longer (2.44 Å) Mn–As bond lengths. Zn2+ is bonded to six equivalent As3- atoms to form ZnAs6 octahedra that share corners with twelve equivalent MnAs4 tetrahedra, edges with six equivalent ZnAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Zn–As bond lengths are 2.77 Å. As3- is bonded to four equivalent Mn2+ and three equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing AsMn4Zn3 pentagonal bipyramids.
DOI: 10.17188/1308037
title: Materials Data on Dy2S2O by Materials Project

description: Dy2S2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five S2- and one O2- atom to form a mixture of distorted edge and corner-sharing DyS5O octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. The Dy–O bond length is 2.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 3-coordinate geometry to five S2- and three equivalent O2- atoms. There are a spread of Dy–S bond distances ranging from 2.90–3.11 Å. There are two shorter (2.27 Å) and one longer (2.28 Å) Dy–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1308038
title: Materials Data on Dy2S2O by Materials Project

description: Dy2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Dy–S bond distances ranging from 2.74–2.95 Å. The Dy–O bond length is 2.26 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–2.95 Å. There are two shorter (2.26 Å) and one longer (2.29 Å) Dy–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1308039
title: Materials Data on CaPd2 by Materials Project

description: CaPd2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Pd atoms. All Ca–Pd bond lengths are 3.21 Å. Pd is bonded to six equivalent Ca and six equivalent Pd atoms to form a mixture of edge, corner, and face-sharing PdCa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å.
DOI: 10.17188/1308040
title: Materials Data on Li12Mg3Si4 by Materials Project

description: Li12Mg3Si4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to two equivalent Mg and three equivalent Si atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Li–Mg bond lengths. There are a spread of Li–Si bond distances ranging from 2.66–2.78 Å. Mg is bonded to eight equivalent Li and four equivalent Si atoms to form MgLi8Si4 cuboctahedra that share corners with eight equivalent SiLi9Mg3 cuboctahedra, edges with eight equivalent MgLi8Si4 cuboctahedra, and faces with four equivalent SiLi9Mg3 cuboctahedra. All Mg–Si bond lengths are 2.89 Å. Si is bonded to nine equivalent Li and three equivalent Mg atoms to form distorted SiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi8Si4 cuboctahedra, edges with six equivalent SiLi9Mg3 cuboctahedra, faces with three equivalent MgLi8Si4 cuboctahedra, and faces with five equivalent SiLi9Mg3 cuboctahedra.
DOI: 10.17188/1308041
title: Materials Data on RbNaSnF6 by Materials Project

description: RbNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.30 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Na–F bond distances ranging from 2.23–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Sn–F bond distances ranging from 2.00–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Sn4+ atom.
DOI: 10.17188/1308042
title: Materials Data on Ba2ZrO4 by Materials Project

description: Ba2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 2.66–3.01 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1308043
title: Materials Data on TaF3 by Materials Project

description: TaF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.08 Å. F1- is bonded in a linear geometry to two equivalent Ta3+ atoms.
DOI: 10.17188/1308044
title: Materials Data on NaGeSbO5 by Materials Project

description: NaGeSbO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 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 corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ge4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ge4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ge4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Sb5+ atoms.
DOI: 10.17188/1308045
title: Materials Data on Lu2Ge2O7 by Materials Project

description: Lu2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent LuO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.51 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent LuO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ge4+ atom.
DOI: 10.17188/1308046
title: Materials Data on BaMnS2 by Materials Project

description: BaMnS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, edges with five equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, and edges with five equivalent BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.40–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form distorted SBa4Mn2 octahedra that share corners with four equivalent SBa4Mn2 octahedra, corners with eight equivalent SBa3Mn2 square pyramids, edges with two equivalent SBa4Mn2 octahedra, edges with four equivalent SBa3Mn2 square pyramids, and faces with two equivalent SBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second S2- site, S2- is bonded to three equivalent Ba2+ and two equivalent Mn2+ atoms to form distorted SBa3Mn2 square pyramids that share corners with eight equivalent SBa4Mn2 octahedra, edges with four equivalent SBa4Mn2 octahedra, and edges with four equivalent SBa3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 29–67°.
DOI: 10.17188/1308047
title: Materials Data on TlSbF6 by Materials Project

description: TlSbF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with six equivalent SbF6 octahedra, edges with six equivalent TlF12 cuboctahedra, and faces with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are six shorter (3.05 Å) and six longer (3.27 Å) Tl–F bond lengths. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent TlF12 cuboctahedra and faces with two equivalent TlF12 cuboctahedra. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Sb5+ atom.
DOI: 10.17188/1308048
title: Materials Data on NaAlSiO4 by Materials Project

description: NaAlSiO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1308049
title: Materials Data on LaF3 by Materials Project

description: LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are five shorter (2.42 Å) and six longer (2.73 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.
DOI: 10.17188/1308050
title: Materials Data on KAlSiO4 by Materials Project

description: KAlSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.03 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1308051
title: Materials Data on UTe3 by Materials Project

description: UTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one UTe3 sheet oriented in the (0, 0, 1) direction. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.18 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and two equivalent Te2- atoms. There are one shorter (2.83 Å) and one longer (3.21 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and two equivalent Te2- atoms. In the third Te2- site, Te2- is bonded to four equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids.
DOI: 10.17188/1308052
title: Materials Data on TbZn by Materials Project

description: TbZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tb–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1308053
title: Materials Data on RbTe by Materials Project

description: RbTe crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. There are a spread of Rb–Te bond distances ranging from 3.73–4.07 Å. Te1- is bonded in a 9-coordinate geometry to eight equivalent Rb1+ and one Te1- atom. The Te–Te bond length is 2.86 Å.
DOI: 10.17188/1308054
title: Materials Data on CsTe by Materials Project

description: CsTe crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.30 Å. Te1- is bonded in a 9-coordinate geometry to eight equivalent Cs1+ and one Te1- atom. The Te–Te bond length is 2.83 Å.
DOI: 10.17188/1308055
title: Materials Data on MnB by Materials Project

description: MnB crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Mn–B bond distances ranging from 2.16–2.23 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Mn3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1308056
title: Materials Data on Ni3GeC by Materials Project

description: Ni3GeC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Ni–Ge bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.90 Å. Ge is bonded to twelve equivalent Ni atoms to form GeNi12 cuboctahedra that share corners with twelve equivalent GeNi12 cuboctahedra, faces with six equivalent GeNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent GeNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1308057
title: Materials Data on LuC2 by Materials Project

description: LuC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.38 Å) and eight longer (2.60 Å) Lu–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Lu and one C atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1308058
title: Materials Data on GeP by Materials Project

description: GeP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ge3+ is bonded to four equivalent P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.48 Å. P3- is bonded to four equivalent Ge3+ atoms to form corner-sharing PGe4 tetrahedra.
DOI: 10.17188/1308059
title: Materials Data on Na2S by Materials Project

description: Na2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with twelve equivalent NaS6 octahedra, corners with eight equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS5 trigonal bipyramids, and faces with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are three shorter (2.69 Å) and two longer (3.32 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with twelve equivalent NaS6 octahedra, corners with twelve equivalent NaS5 trigonal bipyramids, edges with six equivalent NaS6 octahedra, faces with two equivalent NaS6 octahedra, and faces with six equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Na–S bond lengths are 3.16 Å. S2- is bonded in a 3-coordinate geometry to eleven Na1+ atoms.
DOI: 10.17188/1308060
title: Materials Data on Th(SiTc)2 by Materials Project

description: Th(TcSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Tc2- atoms. All Th–Tc bond lengths are 3.26 Å. Tc2- is bonded in a 12-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Tc–Si bond lengths are 2.44 Å. Si is bonded in a 5-coordinate geometry to four equivalent Tc2- and one Si atom. The Si–Si bond length is 2.56 Å.