cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655422
title: Materials Data on Cu5(Si2O7)2 by Materials Project

description: Cu5(Si2O7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.40+ and one Si4+ atom. 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 3-coordinate geometry to three Cu+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.40+ atoms.
DOI: 10.17188/1655423
title: Materials Data on Er2CoGe6 by Materials Project

description: Er2CoGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.97–3.20 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Er–Co bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.32 Å. Co is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.28–2.35 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and five Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms.
DOI: 10.17188/1655424
title: Materials Data on NdGaNi by Materials Project

description: NdNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Nd–Ni bond distances ranging from 2.93–3.32 Å. There are a spread of Nd–Ga bond distances ranging from 3.05–3.19 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.53–2.73 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.
DOI: 10.17188/1655425
title: Materials Data on Tm(GeRh2)2 by Materials Project

description: Tm(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to eleven Rh and two equivalent Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.79–3.21 Å. Both Tm–Ge bond lengths are 3.04 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.64 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Tm, three equivalent Rh, and three Ge atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Rh–Rh bond lengths. There are one shorter (2.49 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 1-coordinate geometry to two equivalent Tm, three equivalent Rh, and four Ge atoms. There are two shorter (2.86 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.40–2.66 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Tm, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Rh atoms.
DOI: 10.17188/1655426
title: Materials Data on CdAu3 by Materials Project

description: Au3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded to eight Au and four equivalent Cd atoms to form distorted AuCd4Au8 cuboctahedra that share corners with twelve equivalent AuCd4Au8 cuboctahedra, edges with eight equivalent AuCd4Au8 cuboctahedra, edges with eight equivalent CdAu12 cuboctahedra, faces with four equivalent CdAu12 cuboctahedra, and faces with ten equivalent AuCd4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.00 Å) Au–Au bond lengths. All Au–Cd bond lengths are 3.00 Å. In the second Au site, Au is bonded in a distorted square co-planar geometry to eight equivalent Au and four equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded to twelve Au atoms to form CdAu12 cuboctahedra that share corners with four equivalent CdAu12 cuboctahedra, edges with eight equivalent CdAu12 cuboctahedra, edges with sixteen equivalent AuCd4Au8 cuboctahedra, faces with four equivalent CdAu12 cuboctahedra, and faces with eight equivalent AuCd4Au8 cuboctahedra.
DOI: 10.17188/1655427
title: Materials Data on NaMnPO4 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: 10.17188/1655428
title: Materials Data on Y2ZnTc by Materials Project

description: Y2TcZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TcZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tc and one Zn atom. The Y–Tc bond length is 2.31 Å. The Y–Zn bond length is 3.22 Å. Tc is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1655430
title: Materials Data on ThH2SO6 by Materials Project

description: ThH2SO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–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 Th4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom.
DOI: 10.17188/1655431
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.14 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.92 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.91 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1655432
title: Materials Data on MgSi(OF)6 by Materials Project

description: MgSi(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to four O and two equivalent F atoms to form distorted MgO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.26 Å) and two longer (2.33 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.87 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is four shorter (1.68 Å) and two longer (1.82 Å) Si–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Mg and one Si atom.
DOI: 10.17188/1655435
title: Materials Data on Be(BO2)4 by Materials Project

description: Be(BO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Be(BO2)4 sheets oriented in the (0, 0, 1) direction. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.70 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Be and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1655437
title: Materials Data on Cs(CrS2)2 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: 10.17188/1655438
title: Materials Data on Pr(Ga5Mo)8 by Materials Project

description: Pr(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to two equivalent Mo and twelve Ga atoms. Both Pr–Mo bond lengths are 3.26 Å. There are six shorter (3.08 Å) and six longer (3.73 Å) Pr–Ga bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Pr and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.61–2.65 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.91 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to one Pr, two equivalent Mo, and two equivalent Ga atoms. There are one shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.75 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Pr, two Mo, and five Ga atoms.
DOI: 10.17188/1655439
title: Materials Data on LiLa4AlO8 by Materials Project

description: LiLa4AlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.29 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.76 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.84 Å) and two longer (2.16 Å) Al–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the second O2- site, O2- is bonded to five La3+ and one Al3+ atom to form distorted OLa5Al octahedra that share corners with seventeen OLiLa4Al octahedra, edges with two equivalent OLa5Al octahedra, and faces with four equivalent OLiLa4Al octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the third O2- site, O2- is bonded to one Li1+, four La3+, and one Al3+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Al octahedra. The corner-sharing octahedra tilt angles range from 0–50°.
DOI: 10.17188/1655440
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eight equivalent CdMg6Cd6 cuboctahedra, corners with ten equivalent MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg6Cd6 cuboctahedra, edges with ten equivalent MgMg6Cd6 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve equivalent CdMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.05–3.13 Å. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with eight equivalent MgMg6Cd6 cuboctahedra, corners with ten equivalent CdMg6Cd6 cuboctahedra, edges with eight equivalent MgMg6Cd6 cuboctahedra, edges with ten equivalent CdMg6Cd6 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve equivalent MgMg6Cd6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.23 Å) Cd–Cd bond lengths.
DOI: 10.17188/1655441
title: Materials Data on Y3Ge6N11 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: 10.17188/1655442
title: Materials Data on KMg6W by Materials Project

description: KMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.45 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent W atoms to form distorted MgK2Mg8W2 cuboctahedra that share corners with twelve equivalent MgK2Mg8W2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgK2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.97 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8W2 cuboctahedra.
DOI: 10.17188/1655443
title: Materials Data on Mn(CoN)2 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: 10.17188/1655444
title: Materials Data on Sr2PH4F13 by Materials Project

description: Sr2PH4F13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.46–2.89 Å. P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.63–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.39 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.13 Å) and one longer (1.16 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sr2+ and one P5+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms.