cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207651
title: Materials Data on LiYF4 by Materials Project

description: LiYF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.30 Å) and two longer (2.31 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1207652
title: Materials Data on SrLaMn2O6 by Materials Project

description: SrLaMn2O6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.74 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1207656
title: Materials Data on NdTiCdSbO7 by Materials Project

description: NdTiCdSbO7 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.74 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing ONd2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1207657
title: Materials Data on TmSnPd2 by Materials Project

description: TmPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Tm–Pd bond lengths are 2.92 Å. All Tm–Sn bond lengths are 3.37 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.92 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Pd atoms.
DOI: 10.17188/1207658
title: Materials Data on BaTi2O5 by Materials Project

description: BaTi2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ba–O bond distances ranging from 2.84–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1207659
title: Materials Data on ZrAlNi2 by Materials Project

description: AlNi2Zr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Zr–Ni bond lengths are 2.65 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Ni–Al bond lengths are 2.65 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1207660
title: Materials Data on Ca2MnIrO6 by Materials Project

description: Ca2MnIrO6 crystallizes in the monoclinic P2_1/c 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 2.32–2.74 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.07 Å) and four longer (2.13 Å) Mn–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Mn3+, and one Ir5+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom.
DOI: 10.17188/1207661
title: Materials Data on Ca5P3ClO12 by Materials Project

description: Ca5(PO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1207662
title: Materials Data on SrLaTiMnO6 by Materials Project

description: SrLaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.98 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Mn3+ atom.
DOI: 10.17188/1207663
title: Materials Data on K7LiSi8 by Materials Project

description: KK6LiSi8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of four potassium molecules and one K6LiSi8 framework. In the K6LiSi8 framework, K1+ is bonded in a 6-coordinate geometry to six Si1- atoms. There are a spread of K–Si bond distances ranging from 3.41–3.52 Å. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent Si1- atoms. All Li–Si bond lengths are 2.71 Å. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and three Si1- atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si1- site, Si1- is bonded in a 9-coordinate geometry to six equivalent K1+ and three equivalent Si1- atoms.
DOI: 10.17188/1207664
title: Materials Data on ZrAl3 by Materials Project

description: Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.84–3.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the third Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1207665
title: Materials Data on ErInCu by Materials Project

description: ErCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.98 Å) and one longer (3.04 Å) Er–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.31 Å) Er–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Cu–In bond lengths are 2.80 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Cu atoms.
DOI: 10.17188/1207666
title: Materials Data on Ti2CuS4 by Materials Project

description: CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.
DOI: 10.17188/1207667
title: Materials Data on LiCaTa2O6F by Materials Project

description: LiCaTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- and two equivalent F1- atoms to form distorted LiO6F2 hexagonal bipyramids that share edges with two equivalent LiO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Li–O bond lengths. Both Li–F bond lengths are 2.22 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent LiO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are four shorter (2.61 Å) and two longer (2.62 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent LiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent LiO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Ca2+ atoms to form corner-sharing FLi2Ca2 tetrahedra.
DOI: 10.17188/1207668
title: Materials Data on BaY2O4 by Materials Project

description: BaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms.
DOI: 10.17188/1207669
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.39 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1207670
title: Materials Data on CaC2S2(OF)6 by Materials Project

description: Ca(SO3)2(CF3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of six fluoroform molecules and three Ca(SO3)2 sheets oriented in the (0, 0, 1) direction. In each Ca(SO3)2 sheet, Ca2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.46 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S4+ atom.
DOI: 10.17188/1207671
title: Materials Data on PrPS4 by Materials Project

description: PrPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight S2- atoms to form distorted PrS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.03 Å) Pr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent PrS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.
DOI: 10.17188/1207672
title: Materials Data on CrSiH12(OF)6 by Materials Project

description: Cr(H2O)6SiF6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium;hexahydrate molecules and three SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.