cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265076
title: Materials Data on KTa3CuO9 by Materials Project

description: KCuTa3O9 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms.
DOI: 10.17188/1265077
title: Materials Data on CdH4Br3N by Materials Project

description: CdBr3NH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonium molecules and two CdBr3 ribbons oriented in the (1, 0, 0) direction. In each CdBr3 ribbon, Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.68–2.95 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1265078
title: Materials Data on Ba6Co25S27 by Materials Project

description: Ba6Co25S27 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.05–3.44 Å. There are two inequivalent Co+1.68+ sites. In the first Co+1.68+ site, Co+1.68+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one CoS6 octahedra, corners with five equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and one longer (2.24 Å) Co–S bond lengths. In the second Co+1.68+ site, Co+1.68+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. All Co–S bond lengths are 2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Co+1.68+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Co+1.68+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Co+1.68+ atoms. In the fourth S2- site, S2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms.
DOI: 10.17188/1265079
title: Materials Data on CsBiS2 by Materials Project

description: CsBiS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.99 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1265080
title: Materials Data on KSnS4 by Materials Project

description: KSnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.42 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of K–S bond distances ranging from 3.42–3.79 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.92 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two K1+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing SK2Sn2 trigonal pyramids. In the second S1- site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.04 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sn3+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded to two K1+ and three Sn3+ atoms to form distorted SK2Sn3 square pyramids that share a cornercorner with one SK2Sn2 trigonal pyramid, an edgeedge with one SK2Sn3 square pyramid, and edges with two equivalent SK2Sn2 trigonal pyramids. In the eighth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+, one Sn3+, and one S1- atom.
DOI: 10.17188/1265081
title: Materials Data on RbSnS4 by Materials Project

description: RbSnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.84 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.85 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn3+ atoms. In the second S1- site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded to two Rb1+ and three Sn3+ atoms to form distorted SRb2Sn3 square pyramids that share corners with four equivalent SRb2SnS tetrahedra and an edgeedge with one SRb2Sn3 square pyramid. In the eighth S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra.
DOI: 10.17188/1265082
title: Materials Data on Pu(SiAu)2 by Materials Project

description: Pu(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to eight equivalent Si4- atoms to form PuSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent PuSi8 hexagonal bipyramids. All Pu–Si bond lengths are 3.25 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent PuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent PuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1265085
title: Materials Data on K3NaRe2O9 by Materials Project

description: K3NaRe2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent ReO6 octahedra. There are six shorter (2.99 Å) and six longer (3.08 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.45 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.37 Å. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent KO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.79 Å) and three longer (2.06 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Re7+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Re7+ atom.
DOI: 10.17188/1265091
title: Materials Data on NaSbS2 by Materials Project

description: NaSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.99 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.48 Å) and two longer (2.79 Å) Sb–S bond lengths. S2- is bonded to three equivalent Na1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb2 square pyramids.
DOI: 10.17188/1265092
title: Materials Data on As2Se3(NF6)2 by Materials Project

description: N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.
DOI: 10.17188/1265094
title: Materials Data on Hg7(P2Br3)2 by Materials Project

description: Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.
DOI: 10.17188/1265096
title: Materials Data on RbCuSnS3 by Materials Project

description: RbCuSnS3 is Chalcostibite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.50 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four SnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Cu–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.53 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.52 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one Sn4+ atom.
DOI: 10.17188/1265098
title: Materials Data on CsYP2O7 by Materials Project

description: CsYP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.71 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1265099
title: Materials Data on KH5S2O9 by Materials Project

description: KH5S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one S6+ atom.
DOI: 10.17188/1265101
title: Materials Data on BaTm2CoO5 (SG:62) 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