cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281362
title: Materials Data on BaZn(SeO3)2 by Materials Project

description: BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with three equivalent ZnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ba–O bond distances ranging from 2.65–2.98 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Zn–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–2.12 Å. In the second Se4+ site, Se4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+, one Se4+, and one O2- atom.
DOI: 10.17188/1281364
title: Materials Data on Ba4Na(BO3)3 by Materials Project

description: NaBa4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom.
DOI: 10.17188/1281365
title: Materials Data on SrAl2(SiO4)2 by Materials Project

description: SrAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Al3+, and one O2- atom. The O–O bond length is 1.48 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1281366
title: Materials Data on YNi2B2C by Materials Project

description: YNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Y–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Y3+ and two equivalent B3- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281367
title: Materials Data on Li2Fe3(P2O7)2 (SG:14) 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: 10.17188/1281368
title: Materials Data on MnAgO4 (SG:14) 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: 10.17188/1281369
title: Materials Data on Ba3B(PO4)3 by Materials Project

description: Ba3BP3O12 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.49 Å) B–O bond length. 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 BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one P5+ atom.
DOI: 10.17188/1281370
title: Materials Data on Ce5C2Cl9 by Materials Project

description: Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to one C3- and five Cl1- atoms. The Ce–C bond length is 2.37 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.29 Å. In the second Ce3+ site, Ce3+ is bonded to two C3- and five Cl1- atoms to form distorted corner-sharing CeC2Cl5 pentagonal bipyramids. There are one shorter (2.43 Å) and one longer (2.50 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.13 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.49 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.90–3.37 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.39 Å. There are a spread of Ce–Cl bond distances ranging from 2.77–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.48 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to four Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms.
DOI: 10.17188/1281371
title: Materials Data on Ba3NdRu2O9 by Materials Project

description: Ba3NdRu2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.31 Å) and two longer (2.32 Å) Nd–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom.
DOI: 10.17188/1281373
title: Materials Data on Ba2Er(CuO2)4 by Materials Project

description: ErBa2Cu4O8 crystallizes in the orthorhombic Cmmm 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 2.76–3.02 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Er–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1281375
title: Materials Data on CaMgB2O5 by Materials Project

description: CaMgB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are four 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 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the third 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 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom.
DOI: 10.17188/1281376
title: Materials Data on K2NaAlF6 by Materials Project

description: K2NaAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AlF6 octahedra. All K–F bond lengths are 2.93 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.29 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1281377
title: Materials Data on SrLiAlF6 by Materials Project

description: LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–F bond lengths are 2.06 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. All Sr–F bond lengths are 2.46 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.
DOI: 10.17188/1281378
title: Materials Data on K2Pt(NO2)4 by Materials Project

description: K2Pt(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four platinum molecules and one K(NO2)2 framework. In the K(NO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.28 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.
DOI: 10.17188/1281380
title: Materials Data on Sr3CuPtO6 by Materials Project

description: Sr3CuPtO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.86 Å. Pt5+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Pt5+, and one Cu1+ atom. In the second O2- site, O2- is bonded to four Sr2+ and one Pt5+ atom to form a mixture of distorted corner and edge-sharing OSr4Pt square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Pt5+, and one Cu1+ atom.
DOI: 10.17188/1281381
title: Materials Data on CsLiSO4 by Materials Project

description: LiCsSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.71 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Li–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Li1+, and one S6+ atom.