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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Materials Data on K3Na5V2(Mo3O10)2 by Materials Project

K3Na5V2(Mo3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.27 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.51–3.12 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.94 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.93 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.23 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.06 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.95 Å. There are twenty 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 2.38–2.99 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 2.39–2.93 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 2.32–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the sixth 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 2.44–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.71 Å. In the ninth 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 2.45–2.93 Å. In the tenth 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 2.33–3.01 Å. In the eleventh 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 2.35–3.02 Å. In the twelfth 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 2.36–2.99 Å. In the thirteenth 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 2.34–2.97 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.70 Å. In the fifteenth 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 2.44–2.97 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the seventeenth 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 2.44–2.92 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the nineteenth 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 2.45–2.95 Å. In the twentieth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eighth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are twenty-four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.05–2.20 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mo–O bond distances ranging from 2.04–2.26 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mo–O bond distances ranging from 2.04–2.25 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mo–O bond distances ranging from 2.04–2.25 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.04–2.25 Å. In the tenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mo–O bond distances ranging from 2.06–2.16 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.04–2.25 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsRb3(Mo3O10)2 by Materials Project

CsRb3(Mo3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.75 Å. There are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.47 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.21 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.52 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.51 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.40 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mo3O10 by Materials Project

Mo3O10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of one O2 ribbon oriented in the (0, 0, 1) direction and one MoO3 framework. In the O2 ribbon, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.84 Å. In the MoO3 framework, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.50 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3Rb5(Mo3O10)4 by Materials Project

Rb5K3(Mo3O10)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.21 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. There are eleven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.46 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the seventh Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the eighth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the ninth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the eleventh Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. The O–Mo bond length is 1.76 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. The O–Mo bond length is 1.89 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O10 by Materials Project

Mo3O10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.27 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the third O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6C8(NO10)2 by Materials Project

Fe(Mo3O10)2(C4N)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four C4N clusters and two Fe(Mo3O10)2 sheets oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.51 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. N3- is bonded in a 2-coordinate geometry to four C1+ atoms. In each Fe(Mo3O10)2 sheet, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.09 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(NO5)2 by Materials Project

Mo3O10N2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Mo3O10 ribbons oriented in the (0, 0, 1) direction. In each Mo3O10 ribbon, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.15 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(NO5)2 by Materials Project

Mo3O10N2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonia molecules and two Mo3O10 ribbons oriented in the (1, 0, 0) direction. In each Mo3O10 ribbon, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3H12C4NO10 by Materials Project

Mo3O10N(CH3)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Mo3O10 framework. In the Mo3O10 framework, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one O2- atom. The O–O bond length is 3.21 Å. In the fourth O2- site, O2- is bonded in an octahedral geometry to six equivalent O2- atoms.

36 MATERIALS SCIENCE↗