cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285430
title: Materials Data on Ta2W2O11 (SG:5) 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: 10.17188/1285431
title: Materials Data on Sr(GaTe2)2 by Materials Project

description: Sr(GaTe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.49 Å) and four longer (3.53 Å) Sr–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form edge-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing TeSr2Ga2 trigonal pyramids.
DOI: 10.17188/1285432
title: Materials Data on CaSmMnSnO6 by Materials Project

description: CaSmMnSnO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Sm3+, one Mn3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Sm3+, one Mn3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Sm3+, one Mn3+, and one Sn4+ atom.
DOI: 10.17188/1285439
title: Materials Data on MnV2P2(H4O7)2 by Materials Project

description: V2MnP2(H2O5)2(H2O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four water molecules and one V2MnP2(H2O5)2 ribbon oriented in the (1, 1, 0) direction. In the V2MnP2(H2O5)2 ribbon, V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.92 Å. Mn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.40 Å) Mn–O bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.60–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Mn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one V4+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1285442
title: Materials Data on Ba2CaY(Co4O7)2 by Materials Project

description: Ba2CaY(Co4O7)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.42 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.52 Å. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.51 Å) Ca–O bond lengths. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are three shorter (2.31 Å) and three longer (2.39 Å) Y–O bond lengths. There are four inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.10 Å) Co–O bond lengths. In the second Co+2.38+ site, Co+2.38+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the third Co+2.38+ site, Co+2.38+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.43 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.69 Å) and three longer (1.99 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and three Co+2.38+ atoms. In the second O2- site, O2- is bonded to one Ba2+, one Y3+, and two equivalent Co+2.38+ atoms to form a mixture of distorted edge and corner-sharing OBaYCo2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Co+2.38+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+, one Ca2+, and two equivalent Co+2.38+ atoms to form OBaCaCo2 tetrahedra that share corners with two equivalent OBaCaCo2 tetrahedra, corners with two equivalent OCo4 trigonal pyramids, and edges with two equivalent OBaCaCo2 tetrahedra. In the fifth O2- site, O2- is bonded to four Co+2.38+ atoms to form corner-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Co+2.38+ atoms.
DOI: 10.17188/1285449
title: Materials Data on BaSeO3 by Materials Project

description: BaSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.18 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OBa3Se tetrahedra.
DOI: 10.17188/1285453
title: Materials Data on NaAlH2CO5 by Materials Project

description: NaAl(OH)2CO3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent NaO6 octahedra and edges with four equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent NaO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom.
DOI: 10.17188/1285457
title: Materials Data on Sr6Mg7H26 by Materials Project

description: Sr6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.53–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.43–2.87 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Mg–H bond distances ranging from 1.91–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Mg–H bond distances ranging from 1.88–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is four shorter (1.92 Å) and two longer (1.95 Å) Mg–H bond length. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There is two shorter (1.92 Å) and four longer (1.95 Å) Mg–H bond length. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the second H1- site, H1- is bonded to two Sr2+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HSr2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to four Sr2+ and one Mg2+ atom. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and two Mg2+ atoms. In the eighth H1- site, H1- is bonded to three Sr2+ and one Mg2+ atom to form distorted HSr3Mg tetrahedra that share corners with eight HSr2Mg2 tetrahedra and edges with four HSr3Mg tetrahedra. In the ninth H1- site, H1- is bonded to three Sr2+ and one Mg2+ atom to form distorted HSr3Mg tetrahedra that share corners with eight HSr2Mg2 tetrahedra and edges with four HSr3Mg tetrahedra.
DOI: 10.17188/1285458
title: Materials Data on CsHIF7 by Materials Project

description: CsHIF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and ten F1- atoms. The Cs–H bond length is 3.07 Å. There are a spread of Cs–F bond distances ranging from 2.99–3.35 Å. H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. I5+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of I–F bond distances ranging from 1.90–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and two equivalent I5+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom.
DOI: 10.17188/1285460
title: Materials Data on Eu(NiAs)2 by Materials Project

description: Eu(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Eu–As bond lengths are 3.20 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.71 Å.
DOI: 10.17188/1285462
title: Materials Data on CsZn2P2HO8 by Materials Project

description: CsH(ZnPO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.24 Å) and four longer (3.30 Å) Cs–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1285463
title: Materials Data on NaZnSiHO4 by Materials Project

description: NaZnSiHO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONa2ZnSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1285464
title: Materials Data on HPb3ClO3 by Materials Project

description: (H(PbO)3)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and one H(PbO)3 sheet oriented in the (0, 1, 0) direction. In the H(PbO)3 sheet, there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.41 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.25 Å) and one longer (2.38 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.37 Å) Pb–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom.
DOI: 10.17188/1285465
title: Materials Data on Mg7P2(HO2)8 by Materials Project

description: Mg7P2(HO2)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–O bond distances ranging from 2.04–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1285466
title: Materials Data on Sr2B5H2O11 by Materials Project

description: Sr2B5H2O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. 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. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sr and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sr and two equivalent B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one H atom.