cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1330040
title: Materials Data on Ba3SbAs by Materials Project

description: Ba3AsSb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.11 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330041
title: Materials Data on Ba3BiAs by Materials Project

description: Ba3AsBi is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ba3As framework. In the Ba3As framework, Ba is bonded in a linear geometry to two equivalent As atoms. Both Ba–As bond lengths are 3.12 Å. As is bonded to six equivalent Ba atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330042
title: Materials Data on Sr3BiAs by Materials Project

description: Sr3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Bi and two equivalent As atoms. All Sr–Bi bond lengths are 4.16 Å. Both Sr–As bond lengths are 2.94 Å. Bi is bonded to twelve equivalent Sr atoms to form BiSr12 cuboctahedra that share corners with twelve equivalent BiSr12 cuboctahedra, faces with six equivalent BiSr12 cuboctahedra, and faces with eight equivalent AsSr6 octahedra. As is bonded to six equivalent Sr atoms to form AsSr6 octahedra that share corners with six equivalent AsSr6 octahedra and faces with eight equivalent BiSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330043
title: Materials Data on Na2CoP2O7 by Materials Project

description: Na2CoP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.03 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1330044
title: Materials Data on Na2CoP2O7 by Materials Project

description: Na2CoP2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2CoP2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.85–2.12 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.95 Å) Na–O bond length. Co2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.70–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.20–1.56 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1330045
title: Materials Data on Ba3Sb2 by Materials Project

description: Ba3SbSb is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.25 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330046
title: Materials Data on Sr3Sb2 by Materials Project

description: Sr3SbSb is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Sr3Sb framework. In the Sr3Sb framework, Sr2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Sr–Sb bond lengths are 3.06 Å. Sb3- is bonded to six equivalent Sr2+ atoms to form corner-sharing SbSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330047
title: Materials Data on Ba3BiSb by Materials Project

description: Ba3SbBi is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba is bonded in a linear geometry to two equivalent Sb atoms. Both Ba–Sb bond lengths are 3.27 Å. Sb is bonded to six equivalent Ba atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330048
title: Materials Data on Sr3BiSb by Materials Project

description: Sr3SbBi is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Sr3Sb framework. In the Sr3Sb framework, Sr is bonded in a linear geometry to two equivalent Sb atoms. Both Sr–Sb bond lengths are 3.08 Å. Sb is bonded to six equivalent Sr atoms to form corner-sharing SbSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330049
title: Materials Data on Ba3AsP by Materials Project

description: Ba3PAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.04 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330050
title: Materials Data on Sr3Bi2 by Materials Project

description: Sr3BiBi is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Sr3Bi framework. In the Sr3Bi framework, Sr is bonded in a linear geometry to two equivalent Bi atoms. Both Sr–Bi bond lengths are 3.12 Å. Bi is bonded to six equivalent Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330051
title: Materials Data on Sr3SbP by Materials Project

description: Sr3SbP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent P3- atoms. All Sr–Sb bond lengths are 4.06 Å. Both Sr–P bond lengths are 2.87 Å. Sb3- is bonded to twelve equivalent Sr2+ atoms to form SbSr12 cuboctahedra that share corners with twelve equivalent SbSr12 cuboctahedra, faces with six equivalent SbSr12 cuboctahedra, and faces with eight equivalent PSr6 octahedra. P3- is bonded to six equivalent Sr2+ atoms to form PSr6 octahedra that share corners with six equivalent PSr6 octahedra and faces with eight equivalent SbSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330052
title: Materials Data on Na2CoP2O7 by Materials Project

description: Na2CoP2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.00 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1330053
title: Materials Data on Ca3AsP by Materials Project

description: Ca3PAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3P framework. In the Ca3P framework, Ca2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ca–P bond lengths are 2.67 Å. P3- is bonded to six equivalent Ca2+ atoms to form corner-sharing PCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330054
title: Materials Data on Sr3BiP by Materials Project

description: Sr3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Bi and two equivalent P atoms. All Sr–Bi bond lengths are 4.08 Å. Both Sr–P bond lengths are 2.89 Å. Bi is bonded to twelve equivalent Sr atoms to form BiSr12 cuboctahedra that share corners with twelve equivalent BiSr12 cuboctahedra, faces with six equivalent BiSr12 cuboctahedra, and faces with eight equivalent PSr6 octahedra. P is bonded to six equivalent Sr atoms to form PSr6 octahedra that share corners with six equivalent PSr6 octahedra and faces with eight equivalent BiSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330141
title: Materials Data on Ba3BiP by Materials Project

description: Ba3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Bi and two equivalent P atoms. All Ba–Bi bond lengths are 4.34 Å. Both Ba–P bond lengths are 3.07 Å. Bi is bonded to twelve equivalent Ba atoms to form BiBa12 cuboctahedra that share corners with twelve equivalent BiBa12 cuboctahedra, faces with six equivalent BiBa12 cuboctahedra, and faces with eight equivalent PBa6 octahedra. P is bonded to six equivalent Ba atoms to form PBa6 octahedra that share corners with six equivalent PBa6 octahedra and faces with eight equivalent BiBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330142
title: Materials Data on Ca3BiP by Materials Project

description: Ca3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3Bi framework. In the Ca3Bi framework, Ca is bonded in a linear geometry to two equivalent Bi atoms. Both Ca–Bi bond lengths are 2.91 Å. Bi is bonded to six equivalent Ca atoms to form corner-sharing BiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330143
title: Materials Data on Ca3BiAs by Materials Project

description: Ca3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3Bi framework. In the Ca3Bi framework, Ca is bonded in a linear geometry to two equivalent Bi atoms. Both Ca–Bi bond lengths are 2.92 Å. Bi is bonded to six equivalent Ca atoms to form corner-sharing BiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330144
title: Materials Data on Ca3BiSb by Materials Project

description: Ca3BiSb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ca3Bi framework. In the Ca3Bi framework, Ca is bonded in a linear geometry to two equivalent Bi atoms. Both Ca–Bi bond lengths are 2.93 Å. Bi is bonded to six equivalent Ca atoms to form corner-sharing BiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330145
title: Materials Data on Sr3BiAs by Materials Project

description: Sr3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Sr3Bi framework. In the Sr3Bi framework, Sr is bonded in a linear geometry to two equivalent Bi atoms. Both Sr–Bi bond lengths are 3.10 Å. Bi is bonded to six equivalent Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330146
title: Materials Data on Sr3BiSb by Materials Project

description: Sr3BiSb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Sr3Bi framework. In the Sr3Bi framework, Sr is bonded in a linear geometry to two equivalent Bi atoms. Both Sr–Bi bond lengths are 3.11 Å. Bi is bonded to six equivalent Sr atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330147
title: Materials Data on Ba3PN by Materials Project

description: (Ba3P)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3P framework. In the Ba3P framework, Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.03 Å. P3- is bonded to six equivalent Ba2+ atoms to form corner-sharing PBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330148
title: Materials Data on Ba3SbN by Materials Project

description: SbNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.26 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330149
title: Materials Data on Ba3AsN by Materials Project

description: AsNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.09 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330150
title: Materials Data on Ba3BiN by Materials Project

description: BiNBa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.31 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330151
title: Materials Data on Ba3AsP by Materials Project

description: Ba3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.08 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330152
title: Materials Data on Ba3SbP by Materials Project

description: Ba3SbP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.24 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330153
title: Materials Data on Ba3BiP by Materials Project

description: Ba3BiP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.28 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330154
title: Materials Data on Ba3SbAs by Materials Project

description: Ba3SbAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.25 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330155
title: Materials Data on Ba3BiAs by Materials Project

description: Ba3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.29 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330156
title: Materials Data on Ba3BiSb by Materials Project

description: Ba3BiSb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ba3Bi framework. In the Ba3Bi framework, Ba is bonded in a linear geometry to two equivalent Bi atoms. Both Ba–Bi bond lengths are 3.29 Å. Bi is bonded to six equivalent Ba atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1330157
title: Materials Data on Cd4SF6 by Materials Project

description: Cd4SF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and six F1- atoms to form a mixture of distorted edge and corner-sharing CdSF6 pentagonal bipyramids. The Cd–S bond length is 2.48 Å. There are a spread of Cd–F bond distances ranging from 2.31–2.64 Å. S2- is bonded to four equivalent Cd2+ atoms to form SCd4 tetrahedra that share corners with eight equivalent FCd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to four equivalent Cd2+ atoms to form FCd4 tetrahedra that share corners with four equivalent SCd4 tetrahedra and edges with two equivalent FCd4 tetrahedra.
DOI: 10.17188/1330158
title: Materials Data on Cd5(S2Cl)2 by Materials Project

description: Cd5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. All Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the fourth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1330159
title: Materials Data on Ca3BiSb by Materials Project

description: Ca3SbBi is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ca3Sb framework. In the Ca3Sb framework, Ca is bonded in a linear geometry to two equivalent Sb atoms. Both Ca–Sb bond lengths are 2.90 Å. Sb is bonded to six equivalent Ca atoms to form corner-sharing SbCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.