cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316982
title: Materials Data on TiS3 by Materials Project

description: TiS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiS3 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.67 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Ti2+ atoms. In the second S+0.67- site, S+0.67- is bonded to four equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing STi4 trigonal pyramids.
DOI: 10.17188/1316983
title: Materials Data on ZrS3 by Materials Project

description: ZrS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrS3 sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Zr–S bond distances ranging from 2.62–2.75 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the second S+0.67- site, S+0.67- is bonded to four equivalent Zr2+ atoms to form a mixture of distorted edge and corner-sharing SZr4 trigonal pyramids. In the third S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom.
DOI: 10.17188/1316984
title: Materials Data on Cs2IBrCl6 by Materials Project

description: Cs2ICl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2ICl6 framework. In the Cs2ICl6 framework, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent ICl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. I1- is bonded to six equivalent Cl1- atoms to form ICl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All I–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I1- atom.
DOI: 10.17188/1316985
title: Materials Data on HfS3 by Materials Project

description: HfS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfS3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.59–2.73 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the second S+1.33- site, S+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SHf4 trigonal pyramids. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.
DOI: 10.17188/1316986
title: Materials Data on VP2 by Materials Project

description: P2V crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 8-coordinate geometry to eight P+2.50- atoms. There are a spread of V–P bond distances ranging from 2.43–2.49 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 4-coordinate geometry to three equivalent V5+ and three equivalent P+2.50- atoms. There are one shorter (2.23 Å) and two longer (2.58 Å) P–P bond lengths. In the second P+2.50- site, P+2.50- is bonded in a 5-coordinate geometry to five equivalent V5+ atoms.
DOI: 10.17188/1316987
title: Materials Data on Te by Materials Project

description: Te crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two Te sheets oriented in the (0, 0, 1) direction. Te is bonded in a square co-planar geometry to four equivalent Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Te–Te bond lengths.
DOI: 10.17188/1316988
title: Materials Data on Ca2Sb by Materials Project

description: Ca2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing CaSb5 square pyramids. There are one shorter (3.18 Å) and four longer (3.45 Å) Ca–Sb bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ca–Sb bond lengths are 3.30 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1316989
title: Materials Data on SrRhF6 by Materials Project

description: SrRhF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent RhF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are six shorter (2.72 Å) and six longer (2.80 Å) Sr–F bond lengths. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Rh–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Rh4+ atom.
DOI: 10.17188/1316990
title: Materials Data on MgRhF6 by Materials Project

description: MgRhF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Mg–F bond lengths are 2.01 Å. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Rh–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Rh4+ atom.
DOI: 10.17188/1316991
title: Materials Data on CaRhF6 by Materials Project

description: CaRhF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ca–F bond lengths are 2.29 Å. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Rh–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Rh4+ atom.
DOI: 10.17188/1316992
title: Materials Data on ZrCuSiAs by Materials Project

description: ZrCuSiAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent Si4- and four equivalent As1- atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–As bond lengths are 2.77 Å. Cu1+ is bonded to four equivalent As1- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.60 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1316993
title: Materials Data on DySi2 by Materials Project

description: DySi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing DySi12 cuboctahedra. All Dy–Si bond lengths are 3.08 Å. Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. All Si–Si bond lengths are 2.38 Å.
DOI: 10.17188/1316994
title: Materials Data on UPSe by Materials Project

description: UPSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent P3- and five equivalent Se2- atoms. All U–P bond lengths are 2.87 Å. There are four shorter (2.89 Å) and one longer (3.15 Å) U–Se bond lengths. P3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent P3- atoms. All P–P bond lengths are 2.74 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent U5+ atoms.
DOI: 10.17188/1316995
title: Materials Data on BaMgSi by Materials Project

description: BaMgSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent Si4- atoms to form distorted BaSi5 trigonal bipyramids that share corners with twelve equivalent MgSi4 tetrahedra, corners with four equivalent BaSi5 trigonal bipyramids, edges with four equivalent MgSi4 tetrahedra, and edges with eight equivalent BaSi5 trigonal bipyramids. There are four shorter (3.46 Å) and one longer (3.63 Å) Ba–Si bond lengths. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with four equivalent MgSi4 tetrahedra, corners with twelve equivalent BaSi5 trigonal bipyramids, edges with four equivalent MgSi4 tetrahedra, and edges with four equivalent BaSi5 trigonal bipyramids. All Mg–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1316996
title: Materials Data on GeSb by Materials Project

description: GeSb is Halite, Rock Salt structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ge3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing GeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.94 Å) Ge–Sb bond lengths. Sb3- is bonded to six equivalent Ge3+ atoms to form a mixture of corner and edge-sharing SbGe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316997
title: Materials Data on DyBC by Materials Project

description: DyBC crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two DyBC sheets oriented in the (0, 1, 0) direction. Dy is bonded in a distorted square co-planar geometry to six equivalent B and four equivalent C atoms. There are four shorter (2.76 Å) and two longer (2.90 Å) Dy–B bond lengths. All Dy–C bond lengths are 2.45 Å. B is bonded in a single-bond geometry to six equivalent Dy and one C atom. The B–C bond length is 1.49 Å. C is bonded in a distorted single-bond geometry to four equivalent Dy and one B atom.
DOI: 10.17188/1316998
title: Materials Data on USbSe by Materials Project

description: USbSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 5-coordinate geometry to four equivalent Sb3- and five equivalent Se2- atoms. All U–Sb bond lengths are 3.29 Å. There are one shorter (2.94 Å) and four longer (3.01 Å) U–Se bond lengths. Sb3- is bonded to four equivalent U5+ and four equivalent Sb3- atoms to form distorted SbU4Sb4 hexagonal bipyramids that share corners with four equivalent SbU4Sb4 hexagonal bipyramids, corners with twelve equivalent SeU5 square pyramids, edges with four equivalent SbU4Sb4 hexagonal bipyramids, edges with four equivalent SeU5 square pyramids, and faces with four equivalent SbU4Sb4 hexagonal bipyramids. All Sb–Sb bond lengths are 2.95 Å. Se2- is bonded to five equivalent U5+ atoms to form distorted SeU5 square pyramids that share corners with twelve equivalent SbU4Sb4 hexagonal bipyramids, corners with four equivalent SeU5 square pyramids, edges with four equivalent SbU4Sb4 hexagonal bipyramids, and edges with eight equivalent SeU5 square pyramids.
DOI: 10.17188/1316999
title: Materials Data on Hf2Si by Materials Project

description: Hf2Si is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Si atoms. All Hf–Si bond lengths are 2.80 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.60 Å.
DOI: 10.17188/1317000
title: Materials Data on Hf2Ge by Materials Project

description: Hf2Ge is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Hf–Ge bond lengths are 2.84 Å. Ge is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å.
DOI: 10.17188/1317001
title: Materials Data on YP by Materials Project

description: P1Y is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing YP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–P bond lengths are 2.84 Å. P3- is bonded to six equivalent Y3+ atoms to form a mixture of edge and corner-sharing PY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317002
title: Materials Data on Ti2FeS4 by Materials Project

description: Ti2FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.34 Å) and four longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing STi3Fe2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.
DOI: 10.17188/1317003
title: Materials Data on CoTe2 by Materials Project

description: CoTe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.58 Å) and four longer (2.59 Å) Co–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1317004
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite-6H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two 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. There are three 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 equivalent 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.
DOI: 10.17188/1317005
title: Materials Data on V5Te4 by Materials Project

description: V5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight equivalent V and four equivalent Te atoms to form face-sharing VV8Te4 cuboctahedra. All V–V bond lengths are 2.67 Å. All V–Te bond lengths are 2.77 Å. In the second V site, V is bonded in a 5-coordinate geometry to four V and five equivalent Te atoms. Both V–V bond lengths are 2.52 Å. There are a spread of V–Te bond distances ranging from 2.78–2.89 Å. Te is bonded in a 6-coordinate geometry to six V atoms.
DOI: 10.17188/1317006
title: Materials Data on S (SG:99) 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: 10.17188/1317007
title: Materials Data on EuIr2 by Materials Project

description: EuIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Eu–Ir bond lengths are 3.18 Å. Ir is bonded to six equivalent Eu and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrEu6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å.
DOI: 10.17188/1317008
title: Materials Data on BaLiSi by Materials Project

description: LiBaSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Li–Ba bond lengths are 3.47 Å. All Li–Si bond lengths are 2.87 Å. Ba is bonded to six equivalent Li and six equivalent Si atoms to form a mixture of distorted edge and face-sharing BaLi6Si6 cuboctahedra. All Ba–Si bond lengths are 3.47 Å. Si is bonded in a distorted trigonal planar geometry to three equivalent Li and six equivalent Ba atoms.
DOI: 10.17188/1317009
title: Materials Data on MnNbGe by Materials Project

description: NbMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.68 Å) and one longer (2.70 Å) Nb–Ge bond lengths. Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.50 Å) Mn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Mn atoms.
DOI: 10.17188/1317010
title: Materials Data on NbS2 by Materials Project

description: NbS2 is trigonal omega structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbS2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form edge-sharing NbS6 octahedra. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1317011
title: Materials Data on PbBrCl by Materials Project

description: PbClBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.18 Å) and four longer (3.48 Å) Pb–Br bond lengths. All Pb–Cl bond lengths are 2.99 Å. Br1- is bonded in a 1-coordinate geometry to five equivalent Pb2+ atoms. Cl1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing ClPb4 tetrahedra.
DOI: 10.17188/1317012
title: Materials Data on SnGe by Materials Project

description: GeSn is graphite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one GeSn sheet oriented in the (0, 0, 1) direction. Sn is bonded in a trigonal non-coplanar geometry to three equivalent Ge atoms. All Sn–Ge bond lengths are 2.63 Å. Ge is bonded in a trigonal non-coplanar geometry to three equivalent Sn atoms.
DOI: 10.17188/1317013
title: Materials Data on NdB4 by Materials Project

description: NdB4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing NdB12 cuboctahedra. There are a spread of Nd–B bond distances ranging from 2.60–2.84 Å. B is bonded in a 5-coordinate geometry to three equivalent Nd and two equivalent B atoms. There is one shorter (1.67 Å) and one longer (1.70 Å) B–B bond length.
DOI: 10.17188/1317014
title: Materials Data on HC2 by Materials Project

description: C2H crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two C2H ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. There is two shorter (1.41 Å) and one longer (1.47 Å) C–C bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to two equivalent C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. H1+ is bonded in a single-bond geometry to one C+0.50- atom.
DOI: 10.17188/1317015
title: Materials Data on KCaSiHO4 by Materials Project

description: KCaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.60–3.28 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1317016
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.15 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.05 Å) and two longer (2.07 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms.