cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192423
title: Materials Data on Lu2Cu(B2O5)2 by Materials Project

description: Lu2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.63 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Cu2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+, one Cu2+, and two B3+ atoms.
DOI: 10.17188/1192424
title: Materials Data on SrSi2 by Materials Project

description: SrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form a mixture of face and edge-sharing SrSi12 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.36 Å) Sr–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. There are one shorter (2.33 Å) and two longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are two shorter (3.20 Å) and four longer (3.36 Å) Si–Sr bond lengths. Both Si–Si bond lengths are 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three Si atoms. There are two shorter (3.20 Å) and four longer (3.36 Å) Si–Sr bond lengths. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1192425
title: Materials Data on NbCuO3 by Materials Project

description: CuNbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Cu1+ atom. In the second O2- site, O2- is bonded to three Nb5+ and one Cu1+ atom to form distorted edge-sharing ONb3Cu tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Nb5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1192426
title: Materials Data on Ba(HoTe2)2 by Materials Project

description: Ba(HoTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.75 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ho–Te bond distances ranging from 3.05–3.13 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ho–Te bond distances ranging from 3.05–3.12 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Ho3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Ho3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ho3+ atoms.
DOI: 10.17188/1192427
title: Materials Data on SrY2O4 by Materials Project

description: SrY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 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 50–63°. There are a spread of Y–O bond distances ranging from 2.23–2.38 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 50–63°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing OSr2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.
DOI: 10.17188/1192428
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1192429
title: Materials Data on LuRh2 by Materials Project

description: LuRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Lu–Rh bond lengths are 3.11 Å. Rh is bonded to six equivalent Lu and six equivalent Rh atoms to form a mixture of edge, face, and corner-sharing RhLu6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.65 Å.
DOI: 10.17188/1192430
title: Materials Data on Cu2PO4 by Materials Project

description: Cu2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.15 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one P5+ atom.
DOI: 10.17188/1192431
title: Materials Data on SrTh2Se5 by Materials Project

description: SrTh2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.47 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.86–3.06 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeTh4 trigonal pyramid. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Th4+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with four equivalent SeSr2Th3 square pyramids, corners with eight SeSr2Th2 trigonal pyramids, edges with three SeSr2Th3 square pyramids, edges with two SeTh4 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with eight SeSr2Th3 square pyramids, corners with four SeTh4 trigonal pyramids, an edgeedge with one SeSr2Th3 square pyramid, edges with four SeSr2Th2 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Th4+ atoms to form distorted SeSr2Th2 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeSr2Th2 trigonal pyramid.
DOI: 10.17188/1192432
title: Materials Data on K3NbSe4 by Materials Project

description: K3NbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. Nb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.42 Å) and one longer (2.43 Å) Nb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SeK5Nb octahedra.
DOI: 10.17188/1192433
title: Materials Data on TaTe4Ir by Materials Project

description: TaIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.68–2.74 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms.
DOI: 10.17188/1192434
title: Materials Data on Li2ZnSiO4 by Materials Project

description: Li2ZnSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2ZnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Zn2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2ZnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Zn2+, and one Si4+ atom to form corner-sharing OLi2ZnSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2ZnSi trigonal pyramids.
DOI: 10.17188/1192435
title: Materials Data on SmFe2 by Materials Project

description: SmFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Sm–Fe bond lengths are 3.06 Å. Fe is bonded to six equivalent Sm and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeSm6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.
DOI: 10.17188/1192436
title: Materials Data on Na3SiTe3 by Materials Project

description: (Na)3SiTe3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve sodium molecules and two SiTe3 clusters. In each SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.38 Å. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1192437
title: Materials Data on Na2GeF6 by Materials Project

description: Na2GeF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Na–F bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent GeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. All Ge–F bond lengths are 1.84 Å. In the second Ge4+ site, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom.
DOI: 10.17188/1192438
title: Materials Data on SrTi4(PO4)6 by Materials Project

description: SrTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 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 six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.