cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269352
title: Materials Data on KNaSmNbO5 by Materials Project

description: KNaSmNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.89 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. All Na–O bond lengths are 2.31 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.47 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.98 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form distorted OK4NaNb octahedra that share corners with four equivalent OK4NaNb octahedra, corners with eight equivalent ONaSm2Nb tetrahedra, and edges with four equivalent OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded to one Na1+, two equivalent Sm3+, and one Nb5+ atom to form distorted ONaSm2Nb tetrahedra that share corners with two equivalent OK4NaNb octahedra, corners with ten equivalent ONaSm2Nb tetrahedra, and edges with five equivalent ONaSm2Nb tetrahedra. The corner-sharing octahedra tilt angles range from 71–72°.
DOI: 10.17188/1269353
title: Materials Data on S3(NO)2 by Materials Project

description: S3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four S3(NO)2 clusters. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.45 Å. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.82 Å. In the second S2- site, S2- is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.63 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S2- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S2- atoms.
DOI: 10.17188/1269354
title: Materials Data on CaZr4(PO4)6 by Materials Project

description: CaZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1269355
title: Materials Data on Tc2O5F4 by Materials Project

description: TcO3FTcO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TcO3F clusters and two TcO2F3 ribbons oriented in the (1, 0, 0) direction. In each TcO3F cluster, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a single-bond geometry to one Tc7+ atom. In each TcO2F3 ribbon, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tc7+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.
DOI: 10.17188/1269356
title: Materials Data on Ba5Ru2Cl2O9 by Materials Project

description: Ba5Ru2Cl2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.73 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.54 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with six equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBa4Ru2 octahedra, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1269357
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269358
title: Materials Data on PrB2ClO4 by Materials Project

description: PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1269359
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (beta)-like structured and crystallizes in the orthorhombic C222 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 two shorter (1.62 Å) and two 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. All Si–O bond lengths are 1.62 Å. 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 (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 equivalent 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 Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269360
title: Materials Data on ZrCoF6 (SG:148) 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: 10.17188/1269361
title: Materials Data on BaCa(CO3)2 by Materials Project

description: BaCa(CO3)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom.
DOI: 10.17188/1269362
title: Materials Data on KGe2BO6 by Materials Project

description: KBGe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms.
DOI: 10.17188/1269363
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269364
title: Materials Data on Rb4Nb2S10O by Materials Project

description: Rb4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.48–3.97 Å. The Rb–O bond length is 2.83 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.43–3.82 Å. The Rb–O bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.42–3.72 Å. The Rb–O bond length is 3.37 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to five S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.89 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the second S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, two Nb5+, and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four Rb1+ and two Nb5+ atoms. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom.
DOI: 10.17188/1269365
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269366
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first 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 (1.63 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 one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the fifth 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 sixth 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 seventh 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 (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are sixteen 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 distorted bent 120 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 linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269367
title: Materials Data on LiYF4 by Materials Project

description: LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 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 distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.