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DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.78 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi4H27(C3O)3 by Materials Project

LiSi3H27(C3O)3Si is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silicon molecules and four LiSi3H27(C3O)3 clusters. In each LiSi3H27(C3O)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ce2C5O15F2 by Materials Project

Ba3Ce2(CO3)5F2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. There are a spread of Ba–F bond distances ranging from 2.74–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.99 Å. There are a spread of Ba–F bond distances ranging from 2.71–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are four shorter (2.95 Å) and two longer (3.01 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.99–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.17 Å. There are a spread of Ba–F bond distances ranging from 2.93–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.14 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.48–2.86 Å. The Ce–F bond length is 2.44 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.53–2.80 Å. The Ce–F bond length is 2.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.46–2.77 Å. The Ce–F bond length is 2.38 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.49–2.76 Å. The Ce–F bond length is 2.48 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ce3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.94 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.00 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB10H23C13 by Materials Project

CoB6C11H17(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C11H17 clusters. In each CoB6C11H17 cluster, Co1+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.03–2.26 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two C4- and one H+0.91+ atom. There is one shorter (1.55 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.55 Å. The B–H bond length is 1.21 Å. In the third B3+ site, B3+ is bonded in a water-like geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the fifth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the sixth B3+ site, B3+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.91+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. There are eleven inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B3+, and one C4- atom. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to one Co1+, four B3+, and one C4- atom. The C–C bond length is 1.52 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H+0.91+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the eighth C4- site, C4- is bonded in a 3-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.42 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the tenth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H+0.91+ atom. The C–H bond length is 1.09 Å. In the eleventh C4- site, C4- is bonded in a trigonal non-coplanar geometry to one C4- and three H+0.91+ atoms. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H+0.91+ sites. In the first H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one B3+ atom. In the tenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.91+ site, H+0.91+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2C4SO16 by Materials Project

Na4Sn2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–89°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–89°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–88°. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–84°. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–88°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–85°. There are a spread of Na–O bond distances ranging from 2.43–2.61 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.54 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.56 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.36–2.63 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.15 Å. In the sixth Sn3+ site, Sn3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.60 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.35 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.36 Å. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the fourteenth C4+ site, 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. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHg2C6(SN)6 by Materials Project

MnHg2C6(NS)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal bipyramidal geometry to five N3- atoms. There are a spread of Mn–N bond distances ranging from 2.04–2.17 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent N3- and three S2- atoms to form distorted HgS3N2 square pyramids that share a cornercorner with one HgS4 trigonal pyramid and an edgeedge with one HgS3N2 square pyramid. There are one shorter (2.55 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–S bond distances ranging from 2.48–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.57–2.81 Å. There are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.62 Å. In the seventh C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eighth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the ninth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the tenth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eleventh C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the twelfth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one C4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+ and one C4+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.45 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.40 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one NaO6 octahedra. All P–O bond lengths are 1.57 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb39C34 by Materials Project

Nb29C28(Nb3C2)2(Nb2C)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb29C28 sheet oriented in the (0, 0, 1) direction; two Nb2C sheets oriented in the (0, 0, 1) direction; and two Nb3C2 sheets oriented in the (0, 0, 1) direction. In the Nb29C28 sheet, there are thirteen inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.18 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.23 Å) and three longer (2.27 Å) Nb–C bond lengths. In the third Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.26 Å) and three longer (2.27 Å) Nb–C bond lengths. In the fourth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–C bond lengths are 2.25 Å. In the fifth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.26 Å) Nb–C bond lengths. In the sixth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the seventh Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the eighth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the ninth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the tenth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the eleventh Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the twelfth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.24 Å. In the thirteenth Nb+3.49+ site, Nb+3.49+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.25 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each Nb2C sheet, there are two inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.22 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.23 Å. C4- is bonded to six Nb+3.49+ atoms to form edge-sharing CNb6 octahedra. In each Nb3C2 sheet, there are three inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form edge-sharing NbC6 octahedra. All Nb–C bond lengths are 2.29 Å. In the third Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3As(H3C)9 by Materials Project

Si3As(CH3)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)arsine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (2.03 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (2.03 Å) Li–O bond length. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, two equivalent Li1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuCO3 by Materials Project

LiCuCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.23 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.26 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.21 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. There are nine inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.40 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.55 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.17 Å. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the sixth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the seventh Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.19 Å. In the eighth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. In the ninth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cu+1.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one C4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.67+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCO3 by Materials Project

CuCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.36 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.49 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.40 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.27 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.46 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.22 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.45 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuCO3 by Materials Project

LiCuCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are two shorter (1.97 Å) and two longer (2.03 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one CuO4 trigonal pyramid and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.74 Å. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.73 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.37 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.43 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5(CO4)3 by Materials Project

Pb5(CO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Pb5(CO4)3 sheets oriented in the (0, 0, 1) direction. there are fifteen inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.32 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.99 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.31 Å) Pb–O bond lengths. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.80 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the sixth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the seventh Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. In the eighth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.85 Å. In the ninth Pb+2.40+ site, Pb+2.40+ is bonded in a distorted hexagonal pyramidal geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.79 Å. In the tenth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.73 Å. In the eleventh Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.76 Å. In the twelfth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the thirteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.87 Å. In the fourteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.86 Å. In the fifteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.86 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-third O2- site, O2- is bonded in a tetrahedral geometry to four Pb+2.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGe2P(H3C)8 by Materials Project

AlGe2P(CH3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlGe2P(CH3)8 cluster. Al3+ is bonded to two C4- and two equivalent P3- atoms to form AlP2C2 tetrahedra that share corners with four GePC3 tetrahedra and an edgeedge with one AlP2C2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–C bond length. Both Al–P bond lengths are 2.47 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.97 Å) Ge–C bond length. The Ge–P bond length is 2.36 Å. In the second Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. All Ge–C bond lengths are 1.97 Å. The Ge–P bond length is 2.36 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. P3- is bonded to two equivalent Al3+ and two Ge4+ atoms to form PAl2Ge2 tetrahedra that share corners with ten CGeH3 tetrahedra and an edgeedge with one PAl2Ge2 tetrahedra. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗